5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 354204
• 分子式: C28H31N7O2
• 平均质量: 497.59144
• 单一同位素质量: 497.25392327
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc(cc1C)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1nn(c(c1)C)CC(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C28H31N7O2/c1-20-16-21(2)35(31-20)19-26(36)33-14-12-25-24(18-33)27(28(37)30-17-23-10-6-7-13-29-23)32-34(25)15-11-22-8-4-3-5-9-22/h3-10,13,16H,11-12,14-15,17-19H2,1-2H3,(H,30,37)
• InChIKey: VTGWVWUGICTEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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: 13.839117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7750384
• LogD (pH = 7.4): 1.795262
• Log P: 1.7955251
• 摩尔折射率: 164.1205 cm^3
• 极化性: 53.248566 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: 1.64
• LOG S: -7.72
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 8