N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(2-methoxybenzoyl)piperazine-1-carboxamide

• ChemBase编号: 507915
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(nn(c1)C)C)NC(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C18H23N5O3/c1-13-15(12-21(2)20-13)19-18(25)23-10-8-22(9-11-23)17(24)14-6-4-5-7-16(14)26-3/h4-7,12H,8-11H2,1-3H3,(H,19,25)
• InChIKey: SRYCFAHATKDIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(2-methoxybenzoyl)piperazine-1-carboxamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-4-(2-methoxybenzoyl)piperazine-1-carboxamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(2-methoxybenzoyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.204331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6542703
• LogD (pH = 7.4): 0.6544423
• Log P: 0.6545101
• 摩尔折射率: 110.341 cm^3
• 极化性: 36.467648 Å^3
• 极化表面积: 79.7 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: 0.03
• LOG S: -3.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3