3-(2-methylphenyl)-1-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-ol

• ChemBase编号: 847016
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(onc1C(C)C)c1cnc(N2CC(c3c(C)cccc3)(CC2)O)cc1
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)19-23-20(27-24-19)16-8-9-18(22-12-16)25-11-10-21(26,13-25)17-7-5-4-6-15(17)3/h4-9,12,14,26H,10-11,13H2,1-3H3
• InChIKey: QVLSSWUVTYMUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.66279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3578634
• LogD (pH = 7.4): 4.4356303
• Log P: 4.4367223
• 摩尔折射率: 116.589 cm^3
• 极化性: 40.011257 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.68
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4