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

• ChemBase编号: 710260
• 分子式: C23H19N5O2
• 平均质量: 397.42926
• 单一同位素质量: 397.15387487
• SMILES: c12c(n[nH]c2CCN(C(=O)c2n[nH]c(=O)cc2)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H19N5O2/c29-21-11-10-20(25-26-21)23(30)28-13-12-19-18(14-28)22(27-24-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-11H,12-14H2,(H,24,27)(H,26,29)
• InChIKey: XTUIXKIBIMGKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2H-pyridazin-3-one
• 别名: 6-[(3-biphenyl-4-yl-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): 2.7431355
• LogD (pH = 7.4): 2.741312
• Log P: 2.7432523
• 摩尔折射率: 115.3458 cm^3
• 极化性: 45.22422 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.76
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3