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

• ChemBase编号: 730598
• 分子式: C21H18FN5OS
• 平均质量: 407.4639232
• 单一同位素质量: 407.12160944
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H18FN5OS/c22-18-9-5-4-8-16(18)12-27-13-19(25-26-27)21(28)23-11-17-14-29-20(24-17)10-15-6-2-1-3-7-15/h1-9,13-14H,10-12H2,(H,23,28)
• InChIKey: WAIITXOQUOCREN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.51326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7693121
• LogD (pH = 7.4): 3.7696793
• Log P: 3.769714
• 摩尔折射率: 120.2119 cm^3
• 极化性: 40.722614 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: 3.01
• LOG S: -5.96
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7