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

• ChemBase编号: 382728
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H27N5O3/c1-21-17(25)12-16(13-20-21)22-8-10-24(11-9-22)19(27)15-4-6-23(7-5-15)18(26)14-2-3-14/h12-15H,2-11H2,1H3
• InChIKey: DIZTXJDURISBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(1-cyclopropanecarbonylpiperidine-4-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-(4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-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): -0.8303451
• LogD (pH = 7.4): -0.8303433
• Log P: -0.8303433
• 摩尔折射率: 102.2698 cm^3
• 极化性: 38.12042 Å^3
• 极化表面积: 76.53 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: -0.64
• LOG S: -2.69
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3