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

• ChemBase编号: 489214
• 分子式: C16H16ClFN6O
• 平均质量: 362.7892432
• 单一同位素质量: 362.10581506
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H16ClFN6O/c1-2-23-6-5-19-15(23)8-20-16(25)14-10-24(22-21-14)9-11-3-4-12(18)7-13(11)17/h3-7,10H,2,8-9H2,1H3,(H,20,25)
• InChIKey: PWVSGHJWLKQUHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.634907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6738616
• LogD (pH = 7.4): 2.1943748
• Log P: 2.21127
• 摩尔折射率: 103.095 cm^3
• 极化性: 33.9878 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: 1.69
• LOG S: -4.74
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5