N-(1-methyl-1H-pyrazol-4-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 574149
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1cn(nc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)Nc1cnn(c1)C
• InChI: InChI=1S/C14H18N6O/c1-18-11-12(10-16-18)17-14(21)20-8-6-19(7-9-20)13-2-4-15-5-3-13/h2-5,10-11H,6-9H2,1H3,(H,17,21)
• InChIKey: FVMHYAGDKADTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(1-methylpyrazol-4-yl)-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-(1-methyl-1H-pyrazol-4-yl)-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.307837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7097625
• LogD (pH = 7.4): -0.5614792
• Log P: 0.2731902
• 摩尔折射率: 92.6862 cm^3
• 极化性: 29.567602 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.18
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2