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

• ChemBase编号: 443335
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2n(ncc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-14(2)18-23-19(28-24-18)15-7-6-12-25(13-15)20(27)22-17-10-11-21-26(17)16-8-4-3-5-9-16/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H,22,27)
• InChIKey: JJVRCZFTMVJTPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.928897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5633006
• LogD (pH = 7.4): 3.563328
• Log P: 3.5633295
• 摩尔折射率: 107.5309 cm^3
• 极化性: 40.218174 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: 2.45
• LOG S: -4.07
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4