5-(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 757689
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(c2nc(no2)c2ccccc2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-25-11-9-15-14(12-25)17(23-22-15)20(27)26-10-5-8-16(26)19-21-18(24-28-19)13-6-3-2-4-7-13/h2-4,6-7,16H,5,8-12H2,1H3,(H,22,23)
• InChIKey: BJUKGOSULFHILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 5-methyl-3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.846806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5959088
• LogD (pH = 7.4): 2.004713
• Log P: 2.172339
• 摩尔折射率: 117.3385 cm^3
• 极化性: 39.691692 Å^3
• 极化表面积: 91.15 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.49
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3