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

• ChemBase编号: 614121
• 分子式: C22H21N5OS
• 平均质量: 403.50004
• 单一同位素质量: 403.14668132
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H21N5OS/c1-16-7-5-6-10-18(16)13-27-14-20(25-26-27)22(28)23-12-19-15-29-21(24-19)11-17-8-3-2-4-9-17/h2-10,14-15H,11-13H2,1H3,(H,23,28)
• InChIKey: AVIUNDAPIXZXAG-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-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.513415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.140032
• LogD (pH = 7.4): 4.140399
• Log P: 4.140434
• 摩尔折射率: 125.0367 cm^3
• 极化性: 42.786022 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: 3.31
• LOG S: -5.95
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7