2-methyl-5-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 508906
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2N(Cc3c(C2)cccc3)C)CC1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H25N5O2/c1-22-14-16-6-4-3-5-15(16)11-18(22)20(27)25-9-7-24(8-10-25)17-12-19(26)23(2)21-13-17/h3-6,12-13,18H,7-11,14H2,1-2H3
• InChIKey: JLEWMABFEANVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-{4-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-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): -1.1875638
• LogD (pH = 7.4): 0.31953686
• Log P: 0.54415673
• 摩尔折射率: 105.9696 cm^3
• 极化性: 39.48976 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.37
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2