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

• ChemBase编号: 646884
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: c12c(n[nH]c2CCN(C(=O)C2=NN(C(=O)CC2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5O2/c1-24-16(26)5-4-15(23-24)18(27)25-7-6-14-11(9-25)17(22-21-14)10-2-3-12(19)13(20)8-10/h2-3,8H,4-7,9H2,1H3,(H,21,22)
• InChIKey: YJVYSTHHTZMURE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.34
• 极化表面积: 81.66 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.0381775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4796196
• LogD (pH = 7.4): 1.4797038
• Log P: 1.479705
• 摩尔折射率: 94.4691 cm^3
• 极化性: 35.75796 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2