N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 399024
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C16H19N7OS/c1-22-12-18-20-16(22)25-10-8-17-15(24)14-11-23(21-19-14)9-7-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,17,24)
• InChIKey: UDZMOSCFPBBVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4926528
• LogD (pH = 7.4): 1.4927679
• Log P: 1.492788
• 摩尔折射率: 110.8812 cm^3
• 极化性: 36.309776 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.18
• LOG S: -5.45
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 8