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

• ChemBase编号: 349617
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C15H19ClN4O/c1-3-4-9-19(2)15(21)14-11-20(18-17-14)10-12-7-5-6-8-13(12)16/h5-8,11H,3-4,9-10H2,1-2H3
• InChIKey: LDRAVTMFHSDWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-[(2-chlorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-butyl-1-[(2-chlorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-butyl-1-(2-chlorobenzyl)-N-methyl-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): 3.3564894
• LogD (pH = 7.4): 3.3564897
• Log P: 3.3564897
• 摩尔折射率: 95.1092 cm^3
• 极化性: 31.555946 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.46
• LOG S: -3.16
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4