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

• ChemBase编号: 545945
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(onc1c1ccncc1)C1N(Cc2c(n[nH]c2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H20N6O/c1-2-5-15(6-3-1)19-17(13-23-25-19)14-27-12-4-7-18(27)21-24-20(26-28-21)16-8-10-22-11-9-16/h1-3,5-6,8-11,13,18H,4,7,12,14H2,(H,23,25)
• InChIKey: KVWOKOPYOIQISM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4752245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5566459
• LogD (pH = 7.4): 3.2330787
• Log P: 3.6404092
• 摩尔折射率: 118.1485 cm^3
• 极化性: 42.18577 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 2.31
• LOG S: -2.88
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5