2-methyl-5-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 367999
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1c(=O)n(ncc1N1CCN(CCC2=C(CCCC2(C)C)C)CC1)C
• Canonical SMILES: CC1=C(CCN2CCN(CC2)c2cnn(c(=O)c2)C)C(CCC1)(C)C
• InChI: InChI=1S/C20H32N4O/c1-16-6-5-8-20(2,3)18(16)7-9-23-10-12-24(13-11-23)17-14-19(25)22(4)21-15-17/h14-15H,5-13H2,1-4H3
• InChIKey: LJTFGECMROHTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.70694715
• LogD (pH = 7.4): 0.9815689
• Log P: 2.3551922
• 摩尔折射率: 105.1806 cm^3
• 极化性: 39.496113 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4