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

• ChemBase编号: 382492
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1c(noc1CN1CC(c2cc(ncc2)c2ccncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C23H21N5O/c1-2-4-18(5-3-1)23-26-22(29-27-23)16-28-13-9-20(15-28)19-8-12-25-21(14-19)17-6-10-24-11-7-17/h1-8,10-12,14,20H,9,13,15-16H2
• InChIKey: LUVXJRHJVGLXCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• 别名: 4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1286314
• LogD (pH = 7.4): 2.9562094
• Log P: 3.7369974
• 摩尔折射率: 122.5129 cm^3
• 极化性: 44.425304 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.4
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5