N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 546864
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C20H24N6O2/c1-13-17(15-7-5-4-6-8-15)19(25(3)23-13)22-20(27)26-11-9-16(10-12-26)18-21-14(2)28-24-18/h4-8,16H,9-12H2,1-3H3,(H,22,27)
• InChIKey: APIPUMWWPPHXSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.091685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4375727
• LogD (pH = 7.4): 2.4378603
• Log P: 2.4378648
• 摩尔折射率: 118.7529 cm^3
• 极化性: 40.732574 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.67
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3