3-cyclohexyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 679812
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c26-19(15-11-21-24-17(15)13-7-3-1-4-8-13)20-12-16-22-18(25-23-16)14-9-5-2-6-10-14/h2,5-6,9-11,13H,1,3-4,7-8,12H2,(H,20,26)(H,21,24)(H,22,23,25)
• InChIKey: RYUGQGKMOFUOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.048187
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3808653
• LogD (pH = 7.4): 3.296737
• Log P: 3.3821776
• 摩尔折射率: 111.7264 cm^3
• 极化性: 37.84936 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.53
• LOG S: -4.77
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5