1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 315680
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c(OC)cccc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C27H31N5O3/c1-35-24-8-3-2-6-20(24)11-12-25(33)31-15-13-23-22(18-31)26(30-32(23)17-19-9-10-19)27(34)29-16-21-7-4-5-14-28-21/h2-8,14,19H,9-13,15-18H2,1H3,(H,29,34)
• InChIKey: LGONPAQRXREKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-[3-(2-methoxyphenyl)propanoyl]-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2328694
• LogD (pH = 7.4): 2.2506075
• Log P: 2.250839
• Molar Refractivity: 144.3375 cm^3
• Polarizability: 50.71351 Å^3
• Polar Surface Area: 89.35 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: 1.27
• LOG S: -6.6
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8