1-(5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methylphenyl)-1H-pyrrole

• ChemBase编号: 415993
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12CN(C(=O)c3cc(n4cccc4)c(cc3)C)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1ccc(c(c1)n1cccc1)C
• InChI: InChI=1S/C20H22N4O/c1-3-17-16-13-24(11-8-18(16)22-21-17)20(25)15-7-6-14(2)19(12-15)23-9-4-5-10-23/h4-7,9-10,12H,3,8,11,13H2,1-2H3,(H,21,22)
• InChIKey: DBIDCWCDGXSQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methylphenyl)-1H-pyrrole
• IUPAC传统名: 1-(5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-methylphenyl)pyrrole
• 别名: 3-ethyl-5-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3373065
• LogD (pH = 7.4): 3.3379216
• Log P: 3.3379295
• 摩尔折射率: 110.5393 cm^3
• 极化性: 37.703667 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.53
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3