1-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 665989
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nc(no1)c1cnccc1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1CN(CC2)C(=O)CCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H24N6O2/c1-13(2)10-17-15-12-26(9-7-16(15)23-24-17)19(27)6-5-18-22-20(25-28-18)14-4-3-8-21-11-14/h3-4,8,11,13H,5-7,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: FOVWUVCFSVTAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 3-isobutyl-5-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.437486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9084841
• LogD (pH = 7.4): 1.9147482
• Log P: 1.9148287
• 摩尔折射率: 116.8434 cm^3
• 极化性: 40.04979 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.4
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6