(1-ethyl-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl)(phenyl)methanol

• ChemBase编号: 598265
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(nc(n(n1)CC)CSc1nc(n[nH]1)CC)C(c1ccccc1)O
• Canonical SMILES: CCn1nc(nc1CSc1[nH]nc(n1)CC)C(c1ccccc1)O
• InChI: InChI=1S/C16H20N6OS/c1-3-12-17-16(20-19-12)24-10-13-18-15(21-22(13)4-2)14(23)11-8-6-5-7-9-11/h5-9,14,23H,3-4,10H2,1-2H3,(H,17,19,20)
• InChIKey: HYPNUCLMFXKSLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.254871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.356016
• LogD (pH = 7.4): 3.3016918
• Log P: 3.3567724
• 摩尔折射率: 108.0008 cm^3
• 极化性: 35.95475 Å^3
• 极化表面积: 92.51 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: 2.34
• LOG S: -3.71
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7