5-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 497463
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-23-18(26)11-17(13-21-23)25-9-7-24(8-10-25)14-16-12-20-22-19(16)15-5-3-2-4-6-15/h11-13,15H,2-10,14H2,1H3,(H,20,22)
• InChIKey: IKYVOHXJWNSCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.783396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23020996
• LogD (pH = 7.4): 1.3907008
• Log P: 1.7229755
• 摩尔折射率: 104.6956 cm^3
• 极化性: 38.693245 Å^3
• 极化表面积: 67.83 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: 1.42
• LOG S: -3.01
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4