5-[4-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 534542
• 分子式: C19H19ClN6O2
• 平均质量: 398.84616
• 单一同位素质量: 398.12580156
• SMILES: c1(C(=O)N2CCN(c3c(n[nH]c(=O)c3)c3ccccc3)CC2)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C19H19ClN6O2/c1-24-18(14(20)12-21-24)19(28)26-9-7-25(8-10-26)15-11-16(27)22-23-17(15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,22,27)
• InChIKey: PXOXNFBVESYDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(4-chloro-2-methylpyrazole-3-carbonyl)piperazin-1-yl]-6-phenyl-2H-pyridazin-3-one
• 别名: 5-{4-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}-6-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.242887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1715903
• LogD (pH = 7.4): 1.1710478
• Log P: 1.1715999
• 摩尔折射率: 118.9751 cm^3
• 极化性: 39.410744 Å^3
• 极化表面积: 82.83 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: 1
• Log P: 0.79
• LOG S: -2.78
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3