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

• ChemBase编号: 608384
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Nc1cc(nn1C)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-15-6-5-9-22-19(15)26-10-12-27(13-11-26)20(28)23-18-14-17(24-25(18)2)16-7-3-4-8-21-16/h3-9,14H,10-13H2,1-2H3,(H,23,28)
• InChIKey: WDGAHHPDGZZPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.133072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5124464
• LogD (pH = 7.4): 2.5565484
• Log P: 2.6716137
• 摩尔折射率: 119.5295 cm^3
• 极化性: 41.37 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: 0.83
• LOG S: -2.66
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3