2-[3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 675537
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12c(n[nH]c2CCN(c2c(C#N)ccc(n2)C)C1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1n[nH]c2c1CN(CC2)c1nc(C)ccc1C#N
• InChI: InChI=1S/C21H21N5O/c1-3-27-19-7-5-4-6-16(19)20-17-13-26(11-10-18(17)24-25-20)21-15(12-22)9-8-14(2)23-21/h4-9H,3,10-11,13H2,1-2H3,(H,24,25)
• InChIKey: DFVOSRROBIWZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(2-ethoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[3-(2-ethoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.167462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4331524
• LogD (pH = 7.4): 3.4375424
• Log P: 3.4375987
• 摩尔折射率: 106.5298 cm^3
• 极化性: 40.60227 Å^3
• 极化表面积: 77.83 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.08
• 极化表面积: 77.83 Å^2
• 可自由旋转的化学键: 4