N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 834335
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)Cc1sccc1C
• InChI: InChI=1S/C21H20N4OS/c1-15-10-11-27-20(15)14-24(2)21(26)19-13-25(23-22-19)12-17-8-5-7-16-6-3-4-9-18(16)17/h3-11,13H,12,14H2,1-2H3
• InChIKey: CUBCIFLSMAPEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5687985
• LogD (pH = 7.4): 4.5687985
• Log P: 4.5687985
• 摩尔折射率: 119.4247 cm^3
• 极化性: 41.640667 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5