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

• ChemBase编号: 403921
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2n[nH]c(=O)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H18FN5O2/c20-14-3-1-2-13(10-14)15-11-21-24-18(15)12-6-8-25(9-7-12)19(27)16-4-5-17(26)23-22-16/h1-5,10-12H,6-9H2,(H,21,24)(H,23,26)
• InChIKey: SZYCAAKCYKYHGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5103637
• LogD (pH = 7.4): 1.5085142
• Log P: 1.5104539
• 摩尔折射率: 99.628 cm^3
• 极化性: 37.620632 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: 1.02
• LOG S: -2.75
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3