N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 658388
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-13-17(15-8-5-4-6-9-15)25-26(3)19(13)22-20(28)27-11-7-10-16(12-27)18-21-14(2)23-24-18/h4-6,8-9,16H,7,10-12H2,1-3H3,(H,22,28)(H,21,23,24)
• InChIKey: DTSHMASIVDBHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-5-phenylpyrazol-3-yl)-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.075856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1136522
• LogD (pH = 7.4): 3.1051192
• Log P: 3.1139293
• 摩尔折射率: 120.922 cm^3
• 极化性: 41.544197 Å^3
• 极化表面积: 91.73 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: 2
• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 3