1-(3-{3-[4-(5-amino-3-methyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 379323
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1c1ccc(n2c(cc(n2)C)N)cc1)C1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)c1onc(n1)c1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C19H22N6O2/c1-12-10-17(20)25(22-12)16-7-5-14(6-8-16)18-21-19(27-23-18)15-4-3-9-24(11-15)13(2)26/h5-8,10,15H,3-4,9,11,20H2,1-2H3
• InChIKey: VOKOQJIKDLHAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[4-(5-amino-3-methyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{3-[4-(5-amino-3-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)ethanone
• 别名: 1-{4-[5-(1-acetyl-3-piperidinyl)-1,2,4-oxadiazol-3-yl]phenyl}-3-methyl-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6176764
• LogD (pH = 7.4): 1.6293244
• Log P: 1.629475
• 摩尔折射率: 113.2763 cm^3
• 极化性: 39.060383 Å^3
• 极化表面积: 103.07 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: 2.07
• LOG S: -3.64
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 3