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

• ChemBase ID: 480089
• Molecular Formular: C25H35N5O3S
• Molecular Mass: 485.6421
• Monoisotopic Mass: 485.24606101
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ccccc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)CSc1ccccc1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C25H35N5O3S/c1-3-28-12-7-8-19(28)16-26-25(32)24-21-17-29(13-11-22(21)30(27-24)14-15-33-2)23(31)18-34-20-9-5-4-6-10-20/h4-6,9-10,19H,3,7-8,11-18H2,1-2H3,(H,26,32)
• InChIKey: QBVNLKFBGSCGLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.253933
• LogD (pH = 7.4): 0.5099859
• Log P: 1.5462514
• Molar Refractivity: 148.1037 cm^3
• Polarizability: 52.1376 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -4.39
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8