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

• ChemBase编号: 644856
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1C)C1CCN(C(=O)Nc2ccc(c3[nH]ncc3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H20N6O2/c1-12-20-17(23-26-12)14-7-10-24(11-8-14)18(25)21-15-4-2-13(3-5-15)16-6-9-19-22-16/h2-6,9,14H,7-8,10-11H2,1H3,(H,19,22)(H,21,25)
• InChIKey: SNRRVVGJMZXCAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.066097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1020336
• LogD (pH = 7.4): 2.10219
• Log P: 2.1022012
• 摩尔折射率: 99.5696 cm^3
• 极化性: 37.198627 Å^3
• 极化表面积: 99.94 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: 2
• Log P: 1.26
• LOG S: -2.84
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 3