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

• ChemBase编号: 859439
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2n[nH]c(=O)cc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H21N5O2/c1-13-3-2-4-15(11-13)16-12-21-24-19(16)14-7-9-25(10-8-14)20(27)17-5-6-18(26)23-22-17/h2-6,11-12,14H,7-10H2,1H3,(H,21,24)(H,23,26)
• InChIKey: WIYQVQPRRUKVPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8810824
• LogD (pH = 7.4): 1.8792337
• Log P: 1.8811734
• 摩尔折射率: 104.4528 cm^3
• 极化性: 39.705967 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: 1.46
• LOG S: -3.1
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3