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

• ChemBase编号: 452746
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)NCCn1ccnc1C
• InChI: InChI=1S/C16H17ClN6O/c1-12-18-5-7-22(12)8-6-19-16(24)15-11-23(21-20-15)10-13-3-2-4-14(17)9-13/h2-5,7,9,11H,6,8,10H2,1H3,(H,19,24)
• InChIKey: ZVEXWDRBNQBFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.70239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82720774
• LogD (pH = 7.4): 1.5975147
• Log P: 1.8389062
• 摩尔折射率: 102.7201 cm^3
• 极化性: 34.233147 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: 1.43
• LOG S: -5.14
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6