5-{4-[(3-chloro-4-methoxyphenyl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 617744
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cc(c(cc2)OC)Cl)CC1)C
• Canonical SMILES: COc1ccc(cc1Cl)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H21ClN4O2/c1-20-17(23)10-14(11-19-20)22-7-5-21(6-8-22)12-13-3-4-16(24-2)15(18)9-13/h3-4,9-11H,5-8,12H2,1-2H3
• InChIKey: ZPIRJHJUMGVIMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20662032
• LogD (pH = 7.4): 1.500969
• Log P: 1.6202925
• 摩尔折射率: 96.4825 cm^3
• 极化性: 36.065205 Å^3
• 极化表面积: 48.38 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: 0
• Log P: 1.52
• LOG S: -3.04
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4