N-(2-methylphenyl)-1-{2-[(thiophen-2-ylmethyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 770472
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nnn(c1)CCNCc1sccc1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCc1cccs1)Nc1ccccc1C
• InChI: InChI=1S/C17H19N5OS/c1-13-5-2-3-7-15(13)19-17(23)16-12-22(21-20-16)9-8-18-11-14-6-4-10-24-14/h2-7,10,12,18H,8-9,11H2,1H3,(H,19,23)
• InChIKey: IXADTJBHVKDXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-1-{2-[(thiophen-2-ylmethyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-1-{2-[(thiophen-2-ylmethyl)amino]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-methylphenyl)-1-{2-[(2-thienylmethyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.823922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.461383
• LogD (pH = 7.4): 2.1260393
• Log P: 3.2843375
• 摩尔折射率: 107.748 cm^3
• 极化性: 35.86968 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.95
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7