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

• ChemBase编号: 711499
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCn1c(ncc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCn1ccnc1C
• InChI: InChI=1S/C16H17ClN6O/c1-12-18-6-8-22(12)9-7-19-16(24)15-11-23(21-20-15)10-13-4-2-3-5-14(13)17/h2-6,8,11H,7,9-10H2,1H3,(H,19,24)
• InChIKey: WBQVRLJVIGZMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[2-(2-methylimidazol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-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: 11.702302
• 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: 34.23718 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: -4.67
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6