1-cyclohexyl-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 821297
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C19H21FN6O/c20-15-5-4-8-17(9-15)25-12-14(11-22-25)10-21-19(27)18-13-26(24-23-18)16-6-2-1-3-7-16/h4-5,8-9,11-13,16H,1-3,6-7,10H2,(H,21,27)
• InChIKey: RMDGEWLZDVYUMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.592588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.232629
• LogD (pH = 7.4): 3.2326357
• Log P: 3.2326608
• 摩尔折射率: 111.1264 cm^3
• 极化性: 37.543686 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -6.58
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5