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

• ChemBase编号: 794538
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C20H24N6O2/c1-13-6-4-5-7-17(13)26-18(12-14(2)23-26)22-20(27)25-10-8-16(9-11-25)19-21-15(3)28-24-19/h4-7,12,16H,8-11H2,1-3H3,(H,22,27)
• InChIKey: DLWSIBPTXCFZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidine-1-carboxamide
• 别名: N-[3-methyl-1-(2-methylphenyl)-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: 12.922371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.932066
• LogD (pH = 7.4): 2.9322891
• Log P: 2.9322932
• 摩尔折射率: 108.1162 cm^3
• 极化性: 40.064537 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: 2.44
• LOG S: -4.06
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3