2-[(1-methyl-1H-imidazol-5-yl)methyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 772260
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)Cc1n(cnc1)C
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)Cc1cncn1C
• InChI: InChI=1S/C14H20N6O/c1-17-3-5-19(6-4-17)12-7-14(21)20(16-9-12)10-13-8-15-11-18(13)2/h7-9,11H,3-6,10H2,1-2H3
• InChIKey: CVFYAWVALYKAKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-imidazol-5-yl)methyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(3-methylimidazol-4-yl)methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
• 别名: 2-[(1-methyl-1H-imidazol-5-yl)methyl]-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.611512
• LogD (pH = 7.4): -1.4243894
• Log P: -0.8008737
• 摩尔折射率: 82.9435 cm^3
• 极化性: 30.234438 Å^3
• 极化表面积: 56.97 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: 0
• Log P: -1.19
• LOG S: -1.59
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3