3-(1-methyl-1H-pyrrol-2-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 768034
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H25N7O/c1-25-9-11-27(12-10-25)19-15(5-3-7-21-19)14-22-20(28)17-13-16(23-24-17)18-6-4-8-26(18)2/h3-8,13H,9-12,14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: BZTJADMZSWKUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41067216
• LogD (pH = 7.4): 1.2712098
• Log P: 1.466828
• 摩尔折射率: 111.1431 cm^3
• 极化性: 42.06624 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -4.31
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5