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

• ChemBase编号: 396881
• 分子式: C28H31N7O2
• 平均质量: 497.59144
• 单一同位素质量: 497.25392327
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)CC)C2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C28H31N7O2/c1-3-34-25(17-20(2)31-34)28(37)33-15-13-24-23(19-33)26(27(36)30-18-22-11-7-8-14-29-22)32-35(24)16-12-21-9-5-4-6-10-21/h4-11,14,17H,3,12-13,15-16,18-19H2,1-2H3,(H,30,36)
• InChIKey: VEHAMWGZRQCZNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-3-methyl-1H-pyrazole-5-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-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(1-ethyl-3-methyl-1H-pyrazol-5-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: 13.839035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0342915
• LogD (pH = 7.4): 2.0521398
• Log P: 2.0523725
• 摩尔折射率: 164.7685 cm^3
• 极化性: 53.040237 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: 2.25
• LOG S: -8.16
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7