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

• ChemBase编号: 738210
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N2CCC(c3nc(on3)C)CC2)cc1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H24N6O2/c1-13-12-14(2)26(23-13)18-6-4-17(5-7-18)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: FCDYIXXMAYXZCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.612721
• LogD (pH = 7.4): 2.6140184
• Log P: 2.6140351
• 摩尔折射率: 108.9714 cm^3
• 极化性: 40.060028 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: 1.77
• LOG S: -3.48
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3