N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 549027
• 分子式: C23H23N5OS
• 平均质量: 417.52662
• 单一同位素质量: 417.16233138
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C23H23N5OS/c1-17-8-6-7-11-20(17)13-28-14-21(25-26-28)23(29)27(12-19-9-4-3-5-10-19)15-22-18(2)24-16-30-22/h3-11,14,16H,12-13,15H2,1-2H3
• InChIKey: KQBSRMNOFZRZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-1-(2-methylbenzyl)-N-[(4-methyl-1,3-thiazol-5-yl)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): 4.313278
• LogD (pH = 7.4): 4.313513
• Log P: 4.3135157
• 摩尔折射率: 130.2812 cm^3
• 极化性: 44.62296 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 3.36
• LOG S: -4.59
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7