N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 678886
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H18N6OS/c1-13-5-3-4-6-15(13)11-25-12-18(20-23-25)19(26)24(2)10-14-7-8-16-17(9-14)22-27-21-16/h3-9,12H,10-11H2,1-2H3
• InChIKey: FVGIZCFAUOIPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.810069
• LogD (pH = 7.4): 3.8100696
• Log P: 3.8100696
• 摩尔折射率: 116.567 cm^3
• 极化性: 39.96205 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.54
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5