5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 743948
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCn1nc(cc1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CCn1ccc(n1)C
• InChI: InChI=1S/C16H24N6O/c1-14-4-7-21(18-14)10-11-22-16(23)12-15(13-17-22)20-6-3-5-19(2)8-9-20/h4,7,12-13H,3,5-6,8-11H2,1-2H3
• InChIKey: SAXSNIJKWJIILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(3-methylpyrazol-1-yl)ethyl]pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.260483
• LogD (pH = 7.4): -1.6099126
• Log P: -0.12964317
• 摩尔折射率: 103.0512 cm^3
• 极化性: 33.905422 Å^3
• 极化表面积: 56.97 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: -0.27
• LOG S: -2.59
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4