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

• ChemBase编号: 773902
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2=NNC(=O)CC2)CC1)c1cc(ccc1)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C20H23N5O2/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/h2-4,11-12,14H,5-10H2,1H3,(H,21,24)(H,23,26)
• InChIKey: CGYBQVXZNDMUOH-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}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.641321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7557046
• LogD (pH = 7.4): 1.7557485
• Log P: 1.7557714
• 摩尔折射率: 103.3828 cm^3
• 极化性: 39.947395 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: 0.52
• LOG S: -2.31
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3