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

• ChemBase编号: 558548
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2cc3c(N(CCC3)C)cc2)CC1)C
• Canonical SMILES: CN1CCCc2c1ccc(c2)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H27N5O/c1-22-7-3-4-17-12-16(5-6-19(17)22)15-24-8-10-25(11-9-24)18-13-20(26)23(2)21-14-18/h5-6,12-14H,3-4,7-11,15H2,1-2H3
• InChIKey: YZFXEXMYSGDDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)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): -0.79744166
• LogD (pH = 7.4): 0.9922767
• Log P: 1.7664201
• 摩尔折射率: 107.5537 cm^3
• 极化性: 39.33795 Å^3
• 极化表面积: 42.39 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.32
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3