5-(4-tert-butylbenzoyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 363570
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(C(C)(C)C)cc1)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)C(C)(C)C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C27H33N5O3/c1-27(2,3)21-9-7-20(8-10-21)26(34)31-13-11-23-22(18-31)24(30-32(23)14-15-35-4)25(33)29-17-19-6-5-12-28-16-19/h5-10,12,16H,11,13-15,17-18H2,1-4H3,(H,29,33)
• InChIKey: WBSQAUYPCNXSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5472796
• LogD (pH = 7.4): 2.618794
• Log P: 2.6198077
• Molar Refractivity: 147.5115 cm^3
• Polarizability: 51.159817 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -6.47
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7