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

• ChemBase编号: 863590
• 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(cc1C)C)CC)C(=O)N1Cc2c(n[nH]c2CC1)c1ccccc1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-4-26-15(3)12-14(2)19(22(26)28)21(27)25-11-10-18-17(13-25)20(24-23-18)16-8-6-5-7-9-16/h5-9,12H,4,10-11,13H2,1-3H3,(H,23,24)
• InChIKey: LWIWMADUHBCIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-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: 1-ethyl-4,6-dimethyl-3-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridin-2-one
• 别名: 1-ethyl-4,6-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): 2.06326
• LogD (pH = 7.4): 2.063352
• Log P: 2.0633535
• 摩尔折射率: 111.8433 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: 2.55
• LOG S: -4.12
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3