1-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 560423
• 分子式: C17H18ClN5OS
• 平均质量: 375.87572
• 单一同位素质量: 375.0920589
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H18ClN5OS/c1-12-16(25-11-19-12)7-8-22(2)17(24)15-10-23(21-20-15)9-13-3-5-14(18)6-4-13/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: SNTAVJIJODDXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 2.9679992
• LogD (pH = 7.4): 2.9683232
• Log P: 2.9683273
• 摩尔折射率: 110.2976 cm^3
• 极化性: 37.041267 Å^3
• 极化表面积: 63.91 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: 1.07
• LOG S: -2.85
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6