6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 585174
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2n[nH]c(=O)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H18FN5O2/c20-14-5-3-12(4-6-14)15-10-21-24-18(15)13-2-1-9-25(11-13)19(27)16-7-8-17(26)23-22-16/h3-8,10,13H,1-2,9,11H2,(H,21,24)(H,23,26)
• InChIKey: AZDFBAOTZJRGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-2H-pyridazin-3-one
• 别名: 6-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.6964245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5519199
• LogD (pH = 7.4): 1.5500709
• Log P: 1.5520107
• 摩尔折射率: 99.5292 cm^3
• 极化性: 37.617844 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: 0.95
• LOG S: -2.69
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3