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

• ChemBase编号: 406720
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N6O/c1-24-9-11-25(12-10-24)18-14(5-4-8-20-18)13-21-19(26)17-15-6-2-3-7-16(15)22-23-17/h2-8H,9-13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: FBNUOFMEDDOZJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.223541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18255909
• LogD (pH = 7.4): 1.500389
• Log P: 1.6924417
• 摩尔折射率: 102.9241 cm^3
• 极化性: 39.16542 Å^3
• 极化表面积: 77.15 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: 1.62
• LOG S: -3.78
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4