4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(4-methylpyridin-2-yl)-4-oxobutanamide

• ChemBase编号: 759432
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)CCC(=O)Nc1nccc(c1)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CCC(=O)Nc1nccc(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-3-14-13-11-23(9-7-15(13)22-21-14)18(25)5-4-17(24)20-16-10-12(2)6-8-19-16/h6,8,10H,3-5,7,9,11H2,1-2H3,(H,21,22)(H,19,20,24)
• InChIKey: CAIIUWBRKCZTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(4-methylpyridin-2-yl)-4-oxobutanamide
• IUPAC传统名: 4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(4-methylpyridin-2-yl)-4-oxobutanamide
• 别名: 4-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-(4-methylpyridin-2-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 12.093407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0753646
• LogD (pH = 7.4): 1.1570215
• Log P: 1.1581862
• 摩尔折射率: 97.4436 cm^3
• 极化性: 35.78508 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.49
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5