N-benzyl-N-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 373052
• 分子式: C21H22ClFN4O
• 平均质量: 400.8769832
• 单一同位素质量: 400.14661724
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)Cc1ccccc1
• InChI: InChI=1S/C21H22ClFN4O/c1-2-3-11-26(13-16-7-5-4-6-8-16)21(28)20-15-27(25-24-20)14-17-9-10-18(23)12-19(17)22/h4-10,12,15H,2-3,11,13-14H2,1H3
• InChIKey: JDKASBKGQUOZGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2236648
• LogD (pH = 7.4): 5.2236648
• Log P: 5.2236648
• 摩尔折射率: 119.9382 cm^3
• 极化性: 40.814045 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.38
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6