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

• ChemBase编号: 687010
• 分子式: C21H18ClN5OS
• 平均质量: 423.91852
• 单一同位素质量: 423.0920589
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H18ClN5OS/c22-17-8-6-16(7-9-17)12-27-13-19(25-26-27)21(28)23-11-18-14-29-20(24-18)10-15-4-2-1-3-5-15/h1-9,13-14H,10-12H2,(H,23,28)
• InChIKey: RBTMMAWDDZJWSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.513432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2306547
• LogD (pH = 7.4): 4.2310224
• Log P: 4.2310567
• 摩尔折射率: 124.8003 cm^3
• 极化性: 42.91221 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.58
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7