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

• ChemBase编号: 561152
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1c(onc1C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C21H24N4O3/c1-13-17(14(2)28-24-13)7-8-20(26)25-10-9-19-18(12-25)21(23-22-19)15-5-4-6-16(11-15)27-3/h4-6,11H,7-10,12H2,1-3H3,(H,22,23)
• InChIKey: YURDZWIUPAVADD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0227585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.026563
• LogD (pH = 7.4): 2.0266972
• Log P: 2.0266988
• 摩尔折射率: 107.5903 cm^3
• 极化性: 41.225437 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -4.71
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4