6-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 451724
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1=C(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-25-19(27)10-9-18(24-25)21(28)26-11-5-8-16(14-26)20-17(13-22-23-20)12-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12,14H2,1H3,(H,22,23)
• InChIKey: VJEVHNHEXOVEFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.806199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9520311
• LogD (pH = 7.4): 1.95215
• Log P: 1.9521515
• 摩尔折射率: 107.7405 cm^3
• 极化性: 40.445526 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.17
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4