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

• ChemBase编号: 860280
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)Cc1sccc1C
• InChI: InChI=1S/C19H22N4OS/c1-15-10-12-25-18(15)14-22(2)19(24)17-13-23(21-20-17)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12-13H,6,9,11,14H2,1-2H3
• InChIKey: BRKCIOVQZGCQOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-1-(3-phenylpropyl)-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): 4.3125515
• LogD (pH = 7.4): 4.3125515
• Log P: 4.3125515
• 摩尔折射率: 112.3305 cm^3
• 极化性: 37.755116 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7