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

• ChemBase编号: 538003
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: c1(NC(=O)N2CC(c3nc(no3)CC(C)C)CCC2)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCCC(C1)c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C20H32N6O2/c1-6-15-16(7-2)23-25(5)18(15)22-20(27)26-10-8-9-14(12-26)19-21-17(24-28-19)11-13(3)4/h13-14H,6-12H2,1-5H3,(H,22,27)
• InChIKey: ODNSEZRHIRKOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.752482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8726246
• LogD (pH = 7.4): 3.8730009
• Log P: 3.8730059
• 摩尔折射率: 121.5083 cm^3
• 极化性: 40.7877 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.6
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6