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

• ChemBase编号: 362413
• 分子式: C19H21N7O3
• 平均质量: 395.41514
• 单一同位素质量: 395.17058757
• SMILES: c1(nc(no1)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN(C1)Cc1noc(n1)C(=O)N)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N7O3/c20-17(27)19-23-16(24-29-19)12-25-8-2-4-13(11-25)18(28)22-14-5-1-6-15(10-14)26-9-3-7-21-26/h1,3,5-7,9-10,13H,2,4,8,11-12H2,(H2,20,27)(H,22,28)
• InChIKey: QPKDAHJEFTZLJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.142119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6067995
• LogD (pH = 7.4): 1.0465894
• Log P: 1.0564615
• 摩尔折射率: 108.15 cm^3
• 极化性: 39.895187 Å^3
• 极化表面积: 132.17 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: 7
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.38
• 极化表面积: 132.17 Å^2
• 可自由旋转的化学键: 6