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

• ChemBase编号: 731985
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nn(c(=O)cc2)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C18H17N5O2/c1-22-16(24)8-7-15(21-22)18(25)23-10-9-14-13(11-23)17(20-19-14)12-5-3-2-4-6-12/h2-8H,9-11H2,1H3,(H,19,20)
• InChIKey: ZGWTXTKFEVGXBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3196101
• LogD (pH = 7.4): 1.3197018
• Log P: 1.3197031
• 摩尔折射率: 95.1063 cm^3
• 极化性: 36.096046 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -4.16
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2