2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 355128
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Nc2c(n3nccc3)cccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-14(2)18-23-19(28-24-18)17-10-5-6-12-25(17)20(27)22-15-8-3-4-9-16(15)26-13-7-11-21-26/h3-4,7-9,11,13-14,17H,5-6,10,12H2,1-2H3,(H,22,27)
• InChIKey: VRNYVCCHZUCPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(pyrazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[2-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.41996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.878561
• LogD (pH = 7.4): 3.8786116
• Log P: 3.8786163
• 摩尔折射率: 108.0216 cm^3
• 极化性: 40.218964 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.9
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4