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

• ChemBase编号: 831337
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(noc1C)CN1CCN(C(=O)Nc2c(n3nccc3)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C18H21N7O2/c1-14-20-17(22-27-14)13-23-9-11-24(12-10-23)18(26)21-15-5-2-3-6-16(15)25-8-4-7-19-25/h2-8H,9-13H2,1H3,(H,21,26)
• InChIKey: ASAPLFRAHKRLQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4692955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5264428
• LogD (pH = 7.4): 1.54999
• Log P: 1.5503023
• 摩尔折射率: 102.983 cm^3
• 极化性: 38.075638 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.88
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4