N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 548271
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C20H25N7O/c1-15(2)18-12-19(27(24-18)17-6-4-3-5-7-17)23-20(28)25-10-8-16(9-11-25)26-13-21-22-14-26/h3-7,12-16H,8-11H2,1-2H3,(H,23,28)
• InChIKey: ZXQLSWBQHSCOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.914066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8289987
• LogD (pH = 7.4): 1.8293952
• Log P: 1.8294015
• 摩尔折射率: 110.3877 cm^3
• 极化性: 41.033806 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.87
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4