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

• ChemBase编号: 635089
• 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)C2CCN(Cc3ncon3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H24N6O2/c1-14-11-15(2)26(23-14)18-5-3-17(4-6-18)22-20(27)16-7-9-25(10-8-16)12-19-21-13-28-24-19/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,22,27)
• InChIKey: RSLNOFRITHNACM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.2226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.377939
• LogD (pH = 7.4): 2.0452101
• Log P: 2.0658505
• 摩尔折射率: 109.4896 cm^3
• 极化性: 40.52143 Å^3

Provided by Chembridge

• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.62