N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 647206
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H26N6O2/c1-14(27)25-9-11-26(12-10-25)19-15(5-4-8-21-19)13-22-20(28)18-16-6-2-3-7-17(16)23-24-18/h4-5,8H,2-3,6-7,9-13H2,1H3,(H,22,28)(H,23,24)
• InChIKey: RVVPQXPPIVWDNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.423751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20139392
• LogD (pH = 7.4): 0.858178
• Log P: 0.88123345
• 摩尔折射率: 108.1755 cm^3
• 极化性: 39.69446 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.96
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4