2-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 819539
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(nc(n(n1)CCO)CSCC1CC1)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1CSCC1CC1)C(c1ccccc1)O
• InChI: InChI=1S/C16H21N3O2S/c20-9-8-19-14(11-22-10-12-6-7-12)17-16(18-19)15(21)13-4-2-1-3-5-13/h1-5,12,15,20-21H,6-11H2
• InChIKey: JHYUHYIMBMQVJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.377247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9897687
• LogD (pH = 7.4): 1.9897683
• Log P: 1.9897729
• 摩尔折射率: 100.0244 cm^3
• 极化性: 34.070114 Å^3
• 极化表面积: 71.17 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.0
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 8