N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 830921
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C16H18N6OS/c1-12-15(19-11-18-12)10-24-8-7-17-16(23)14-9-22(21-20-14)13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H,17,23)(H,18,19)
• InChIKey: BSXKZLWNULYAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.626647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54963756
• LogD (pH = 7.4): 1.2789997
• Log P: 1.3284132
• 摩尔折射率: 95.7453 cm^3
• 极化性: 36.13646 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.69
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7