N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 561113
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)Nc1cc(nn1C)c1cccnc1
• InChI: InChI=1S/C20H23N7O/c1-15-5-3-7-18(22-15)26-9-11-27(12-10-26)20(28)23-19-13-17(24-25(19)2)16-6-4-8-21-14-16/h3-8,13-14H,9-12H2,1-2H3,(H,23,28)
• InChIKey: GGIQPMKKLYACPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]-4-(6-methylpyridin-2-yl)piperazine-1-carboxamide
• 别名: 4-(6-methylpyridin-2-yl)-N-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.164305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3749772
• LogD (pH = 7.4): 1.6980171
• Log P: 1.9037122
• 摩尔折射率: 119.4518 cm^3
• 极化性: 41.363995 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.71
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3