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

• ChemBase编号: 607172
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(n[nH]c2CCN(C(=O)c2n[nH]c(=O)cc2)C1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C17H15N5O2/c23-15-7-6-14(19-20-15)17(24)22-9-8-13-12(10-22)16(21-18-13)11-4-2-1-3-5-11/h1-7H,8-10H2,(H,18,21)(H,20,23)
• InChIKey: ZNQVTNFQMVNBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0959096
• LogD (pH = 7.4): 1.0940865
• Log P: 1.096027
• 摩尔折射率: 90.2096 cm^3
• 极化性: 34.2554 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 0.39
• LOG S: -1.87
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2