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

• ChemBase编号: 573307
• 分子式: C16H16ClN5OS
• 平均质量: 361.84914
• 单一同位素质量: 361.07640884
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NC(c1nc(cs1)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C16H16ClN5OS/c1-10-9-24-16(18-10)11(2)19-15(23)14-8-22(21-20-14)7-12-3-5-13(17)6-4-12/h3-6,8-9,11H,7H2,1-2H3,(H,19,23)
• InChIKey: PFOQDXLYRXJZAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.559161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9653533
• LogD (pH = 7.4): 2.965453
• Log P: 2.9654813
• 摩尔折射率: 104.5723 cm^3
• 极化性: 35.212353 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.32
• LOG S: -5.55
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5