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

• ChemBase ID: 446047
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: c12c(nn(c1CCN(C2)CC=C)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)CC=C)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C20H33N5O2/c1-4-9-23-11-8-18-17(15-23)19(22-25(18)12-13-27-3)20(26)21-14-16-7-6-10-24(16)5-2/h4,16H,1,5-15H2,2-3H3,(H,21,26)
• InChIKey: CPYOOTXWRNFHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9587204
• LogD (pH = 7.4): -0.06823545
• Log P: 1.0591488
• Molar Refractivity: 120.5898 cm^3
• Polarizability: 41.329525 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -2.35
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7