5-(dimethylamino)-2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 578538
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(nc2c(n1C)cccc2)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C15H17N5O/c1-18(2)11-8-15(21)20(16-9-11)10-14-17-12-6-4-5-7-13(12)19(14)3/h4-9H,10H2,1-3H3
• InChIKey: UIIWKMQZLMRQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[(1-methyl-1H-benzimidazol-2-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43119663
• LogD (pH = 7.4): 0.8981549
• Log P: 0.90990025
• 摩尔折射率: 82.2986 cm^3
• 极化性: 31.393742 Å^3
• 极化表面积: 53.73 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: 1.5
• LOG S: -2.55
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3