3-methyl-2-{5-[1-(propan-2-yl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 495242
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(noc1C1CN(CC1)C(C)C)c1ncccc1C
• Canonical SMILES: CC(N1CCC(C1)c1onc(n1)c1ncccc1C)C
• InChI: InChI=1S/C15H20N4O/c1-10(2)19-8-6-12(9-19)15-17-14(18-20-15)13-11(3)5-4-7-16-13/h4-5,7,10,12H,6,8-9H2,1-3H3
• InChIKey: HSYPJDHYGYTMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{5-[1-(propan-2-yl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-[5-(1-isopropylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylpyridine
• 别名: 2-[5-(1-isopropyl-3-pyrrolidinyl)-1,2,4-oxadiazol-3-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5046579
• LogD (pH = 7.4): 0.99275047
• Log P: 2.9202964
• 摩尔折射率: 89.1769 cm^3
• 极化性: 30.201244 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.41
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3