4-{2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}phenol

• ChemBase编号: 583581
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(nc(nc1CCc1ccc(cc1)O)C1CC1)c1c(cncc1)C
• Canonical SMILES: Oc1ccc(cc1)CCc1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C19H20N4O/c1-13-12-20-11-10-17(13)23-18(21-19(22-23)15-5-6-15)9-4-14-2-7-16(24)8-3-14/h2-3,7-8,10-12,15,24H,4-6,9H2,1H3
• InChIKey: FTYSYURBBPOZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}phenol
• 别名: 4-{2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 10.238851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9769015
• LogD (pH = 7.4): 3.4907968
• Log P: 3.9728782
• 摩尔折射率: 94.2462 cm^3
• 极化性: 35.82862 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.58
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5