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

• ChemBase编号: 487942
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(C(c1cc(OC)ccc1)C)C
• Canonical SMILES: COc1cccc(c1)C(N(C(=O)c1nnn(c1)Cc1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C20H21ClN4O2/c1-14(16-5-4-6-18(11-16)27-3)24(2)20(26)19-13-25(23-22-19)12-15-7-9-17(21)10-8-15/h4-11,13-14H,12H2,1-3H3
• InChIKey: BPGBIRHCJHIEKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0159674
• LogD (pH = 7.4): 4.0159674
• Log P: 4.0159674
• 摩尔折射率: 116.7302 cm^3
• 极化性: 39.967003 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.43
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5