1,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 511179
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H26N6O/c1-15-6-7-18-17(13-15)19(24-26(18)3)21(28)23-14-16-5-4-8-22-20(16)27-11-9-25(2)10-12-27/h4-8,13H,9-12,14H2,1-3H3,(H,23,28)
• InChIKey: BROHVHFUBOZRSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}indazole-3-carboxamide
• 别名: 1,5-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.746358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45453915
• LogD (pH = 7.4): 2.1408415
• Log P: 2.4499934
• 摩尔折射率: 123.1813 cm^3
• 极化性: 42.69158 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.58
• LOG S: -3.31
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4