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

• ChemBase编号: 398508
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H24N6O/c1-2-8-22-11-19-20-14(22)10-17-16(23)13-9-18-21-15(13)12-6-4-3-5-7-12/h9,11-12H,2-8,10H2,1H3,(H,17,23)(H,18,21)
• InChIKey: REZFDHIWXAFJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.297895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4181064
• LogD (pH = 7.4): 1.4177951
• Log P: 1.4183428
• 摩尔折射率: 90.7941 cm^3
• 极化性: 33.05799 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6