1-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 357333
• 分子式: C18H20ClFN6O
• 平均质量: 390.8424032
• 单一同位素质量: 390.13711519
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C18H20ClFN6O/c1-4-26-12(3)15(11(2)23-26)8-21-18(27)17-10-25(24-22-17)9-13-5-6-14(20)7-16(13)19/h5-7,10H,4,8-9H2,1-3H3,(H,21,27)
• InChIKey: ZQKRSKSBFWKNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.603363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7897437
• LogD (pH = 7.4): 2.7916405
• Log P: 2.7916892
• 摩尔折射率: 124.5611 cm^3
• 极化性: 37.47945 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.94
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5