5-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 862377
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCn1c(CN2CCN(CC2)c2cnn(c(=O)c2)C)nc2c1cccc2
• InChI: InChI=1S/C19H24N6O/c1-3-25-17-7-5-4-6-16(17)21-18(25)14-23-8-10-24(11-9-23)15-12-19(26)22(2)20-13-15/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: FKKSMJGCOFEXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-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): -0.12211183
• LogD (pH = 7.4): 1.0323215
• Log P: 1.1138277
• 摩尔折射率: 103.0973 cm^3
• 极化性: 39.560886 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: 0.95
• LOG S: -2.58
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4