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

• ChemBase编号: 710214
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1c(onc1C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H22N4O3/c1-12-16(13(2)27-23-12)10-19(25)24-8-7-18-17(11-24)20(22-21-18)14-5-4-6-15(9-14)26-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,21,22)
• InChIKey: YEBAFYOWFGGDDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5820007
• LogD (pH = 7.4): 1.5821285
• Log P: 1.5821302
• 摩尔折射率: 102.9893 cm^3
• 极化性: 39.384296 Å^3
• 极化表面积: 84.25 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: 2.79
• LOG S: -4.25
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4