6-ethyl-1,5-dimethyl-3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 453689
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1Cc2c(n[nH]c2CC1)c1ccccc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-4-19-14(2)12-16(21(27)25(19)3)22(28)26-11-10-18-17(13-26)20(24-23-18)15-8-6-5-7-9-15/h5-9,12H,4,10-11,13H2,1-3H3,(H,23,24)
• InChIKey: IEPMQCNRGUQZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-1,5-dimethyl-3-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridin-2-one
• 别名: 6-ethyl-1,5-dimethyl-3-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.066697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2289746
• LogD (pH = 7.4): 2.2290666
• Log P: 2.2290678
• 摩尔折射率: 111.6187 cm^3
• 极化性: 42.50153 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3