N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[4-(thiophen-2-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 772385
• Molecular Formular: C25H37N5O3S
• Molecular Mass: 487.65798
• Monoisotopic Mass: 487.26171107
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCc1sccc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)CCCc1cccs1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C25H37N5O3S/c1-3-28-12-5-7-19(28)17-26-25(32)24-21-18-29(13-11-22(21)30(27-24)14-15-33-2)23(31)10-4-8-20-9-6-16-34-20/h6,9,16,19H,3-5,7-8,10-15,17-18H2,1-2H3,(H,26,32)
• InChIKey: XSWCHXGRIQJMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[4-(thiophen-2-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[4-(thiophen-2-yl)butanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-[4-(2-thienyl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.60903287
• LogD (pH = 7.4): 1.154886
• Log P: 2.1911519
• Molar Refractivity: 146.6661 cm^3
• Polarizability: 51.44668 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -4.96
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 9