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

• ChemBase编号: 548780
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(C2CN(C(=O)CC2)CC)onc1c1ccc(n2c(cc(n2)C)N)cc1
• Canonical SMILES: CCN1CC(CCC1=O)c1onc(n1)c1ccc(cc1)n1nc(cc1N)C
• InChI: InChI=1S/C19H22N6O2/c1-3-24-11-14(6-9-17(24)26)19-21-18(23-27-19)13-4-7-15(8-5-13)25-16(20)10-12(2)22-25/h4-5,7-8,10,14H,3,6,9,11,20H2,1-2H3
• InChIKey: MREOAOUQBLRSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(5-amino-3-methyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1-ethylpiperidin-2-one
• IUPAC传统名: 5-{3-[4-(5-amino-3-methylpyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1-ethylpiperidin-2-one
• 别名: 5-{3-[4-(5-amino-3-methyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1-ethyl-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7734373
• LogD (pH = 7.4): 1.7850853
• Log P: 1.7852359
• 摩尔折射率: 113.3792 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4