5-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 401865
• 分子式: C27H29N7O2
• 平均质量: 483.56486
• 单一同位素质量: 483.2382732
• SMILES: c12c(nn(c1CCN(C(=O)c1cn(nc1)CC)C2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C27H29N7O2/c1-2-33-18-21(16-30-33)27(36)32-14-12-24-23(19-32)25(26(35)29-17-22-10-6-7-13-28-22)31-34(24)15-11-20-8-4-3-5-9-20/h3-10,13,16,18H,2,11-12,14-15,17,19H2,1H3,(H,29,35)
• InChIKey: DKHCJUGJRWBLCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-pyrazole-4-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1-ethylpyrazole-4-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.83904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.983019
• LogD (pH = 7.4): 2.0007696
• Log P: 2.0010011
• 摩尔折射率: 160.2995 cm^3
• 极化性: 51.2792 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -7.38
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7