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

• ChemBase编号: 541705
• 分子式: C18H20ClN5OS
• 平均质量: 389.9023
• 单一同位素质量: 389.10770897
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H20ClN5OS/c1-11(17-12(2)26-13(3)20-17)23(4)18(25)16-10-24(22-21-16)9-14-5-7-15(19)8-6-14/h5-8,10-11H,9H2,1-4H3
• InChIKey: JNIFVMPKTKSPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)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): 3.831735
• LogD (pH = 7.4): 3.8349767
• Log P: 3.8350182
• 摩尔折射率: 114.5253 cm^3
• 极化性: 38.795105 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -5.3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5