5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine

• ChemBase编号: 579687
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1c(noc1c1cnc(c2cc(C(N3CCCC3)C)ccc2)cc1)C1CC1
• Canonical SMILES: CC(c1cccc(c1)c1ccc(cn1)c1onc(n1)C1CC1)N1CCCC1
• InChI: InChI=1S/C22H24N4O/c1-15(26-11-2-3-12-26)17-5-4-6-18(13-17)20-10-9-19(14-23-20)22-24-21(25-27-22)16-7-8-16/h4-6,9-10,13-16H,2-3,7-8,11-12H2,1H3
• InChIKey: JKBIPLYZIKMACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0923827
• LogD (pH = 7.4): 2.4309902
• Log P: 4.6000257
• 摩尔折射率: 116.9091 cm^3
• 极化性: 42.372818 Å^3
• 极化表面积: 55.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.37
• 极化表面积: 55.05 Å^2