4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[3-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyridine

• ChemBase编号: 435196
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c12c([nH]nc2CCc2ccccc2)CCN(C1)c1cc(c2nc(no2)C)ccn1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)N1CCc2c(C1)c(n[nH]2)CCc1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-15-24-22(29-27-15)17-9-11-23-21(13-17)28-12-10-20-18(14-28)19(25-26-20)8-7-16-5-3-2-4-6-16/h2-6,9,11,13H,7-8,10,12,14H2,1H3,(H,25,26)
• InChIKey: JCADIRDFHQEMAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.88
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.36

JChem

• 摩尔折射率: 124.4972 cm^3
• 极化性: 41.957523 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.77006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1116858
• LogD (pH = 7.4): 4.118243
• Log P: 4.118327