6-[3-(2,4-dichlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 829905
• 分子式: C18H15Cl2N5O2
• 平均质量: 404.25
• 单一同位素质量: 403.06028011
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nn(c(=O)cc2)C)C1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1n[nH]c2c1CN(CC2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H15Cl2N5O2/c1-24-16(26)5-4-15(23-24)18(27)25-7-6-14-12(9-25)17(22-21-14)11-3-2-10(19)8-13(11)20/h2-5,8H,6-7,9H2,1H3,(H,21,22)
• InChIKey: QDSFXSBNYQHIJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8839445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5277405
• LogD (pH = 7.4): 2.5277917
• Log P: 2.5277925
• 摩尔折射率: 104.7159 cm^3
• 极化性: 39.90105 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: 1.63
• LOG S: -3.54
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2