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

• ChemBase编号: 574311
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c12c(n[nH]c2CCN(C(=O)C2=NNC(=O)CC2)C1)c1cc(F)ccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C17H16FN5O2/c18-11-3-1-2-10(8-11)16-12-9-23(7-6-13(12)19-22-16)17(25)14-4-5-15(24)21-20-14/h1-3,8H,4-7,9H2,(H,19,22)(H,21,24)
• InChIKey: KPPXYODGDDFWRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.640344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1132478
• LogD (pH = 7.4): 1.1133039
• Log P: 1.113327
• 摩尔折射率: 89.356 cm^3
• 极化性: 34.194042 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: 2.11
• LOG S: -3.49
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2