4-[1-(2-hydroxyethyl)-5-[3-(pyrrolidin-1-yl)propyl]-1H-1,2,4-triazol-3-yl]phenol

• ChemBase编号: 573640
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(nn(c1CCCN1CCCC1)CCO)c1ccc(cc1)O
• Canonical SMILES: OCCn1nc(nc1CCCN1CCCC1)c1ccc(cc1)O
• InChI: InChI=1S/C17H24N4O2/c22-13-12-21-16(4-3-11-20-9-1-2-10-20)18-17(19-21)14-5-7-15(23)8-6-14/h5-8,22-23H,1-4,9-13H2
• InChIKey: ORYVSJKQARIQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxyethyl)-5-[3-(pyrrolidin-1-yl)propyl]-1H-1,2,4-triazol-3-yl]phenol
• IUPAC传统名: 4-[1-(2-hydroxyethyl)-5-[3-(pyrrolidin-1-yl)propyl]-1,2,4-triazol-3-yl]phenol
• 别名: 4-[1-(2-hydroxyethyl)-5-(3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.928319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4393786
• LogD (pH = 7.4): 0.035237636
• Log P: 1.242746
• 摩尔折射率: 112.6849 cm^3
• 极化性: 34.95816 Å^3
• 极化表面积: 74.41 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: 1.91
• LOG S: -1.55
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 7