1-cycloheptyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 327163
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c27-20(18-14-26(25-23-18)17-10-6-1-2-7-11-17)21-12-16-13-22-24-19(16)15-8-4-3-5-9-15/h3-5,8-9,13-14,17H,1-2,6-7,10-12H2,(H,21,27)(H,22,24)
• InChIKey: FKRCFSKDYQAWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.575069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7858543
• LogD (pH = 7.4): 3.7859416
• Log P: 3.7859688
• 摩尔折射率: 115.6009 cm^3
• 极化性: 40.370296 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -5.69
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5