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

• ChemBase编号: 397314
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C18H20N4O2S/c1-13-8-9-25-17(13)12-21(2)18(23)16-11-22(20-19-16)10-14-4-6-15(24-3)7-5-14/h4-9,11H,10,12H2,1-3H3
• InChIKey: KIGSEECAUKOMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-methyl-N-[(3-methyl-2-thienyl)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): 3.4216504
• LogD (pH = 7.4): 3.4216504
• Log P: 3.4216504
• 摩尔折射率: 109.4377 cm^3
• 极化性: 36.68618 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.22
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5