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

• ChemBase编号: 407297
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1C)Cc1ccsc1
• InChI: InChI=1S/C18H20N4OS/c1-13-5-3-4-6-16(13)10-22-11-17(20-21-22)18(23)19-14(2)9-15-7-8-24-12-15/h3-8,11-12,14H,9-10H2,1-2H3,(H,19,23)
• InChIKey: KIIFYNCAIADTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-[1-(thiophen-3-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[1-methyl-2-(3-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8331175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9284422
• LogD (pH = 7.4): 3.9284284
• Log P: 3.9284425
• 摩尔折射率: 107.4675 cm^3
• 极化性: 35.99563 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6