2-{3-cyclopentyl-5-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 728537
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(nn(c1CCc1c[nH]c2c1cccc2)CCO)C1CCCC1
• Canonical SMILES: OCCn1nc(nc1CCc1c[nH]c2c1cccc2)C1CCCC1
• InChI: InChI=1S/C19H24N4O/c24-12-11-23-18(21-19(22-23)14-5-1-2-6-14)10-9-15-13-20-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,20,24H,1-2,5-6,9-12H2
• InChIKey: HYPJIVHAXUBAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-cyclopentyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-cyclopentyl-5-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.381086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6019943
• LogD (pH = 7.4): 3.6024394
• Log P: 3.6024451
• 摩尔折射率: 106.5035 cm^3
• 极化性: 37.203632 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.81
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6