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

• ChemBase编号: 714227
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1C)C1CN(C(=O)Nc2ccc(n3nccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1noc(n1)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H20N6O2/c1-13-20-17(22-26-13)14-4-2-10-23(12-14)18(25)21-15-5-7-16(8-6-15)24-11-3-9-19-24/h3,5-9,11,14H,2,4,10,12H2,1H3,(H,21,25)
• InChIKey: LYZRGEBEHZLMCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.402665
• LogD (pH = 7.4): 2.4027212
• Log P: 2.402722
• 摩尔折射率: 99.0762 cm^3
• 极化性: 36.542114 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: 0.9
• LOG S: -2.54
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3