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

• ChemBase编号: 373620
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C13H22N4O/c1-4-16-7-5-6-11(16)10-17-13(18)8-12(9-14-17)15(2)3/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: MODMODOKSZBHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-[(1-ethylpyrrolidin-2-yl)methyl]pyridazin-3-one
• 别名: 5-(dimethylamino)-2-[(1-ethylpyrrolidin-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): -2.537247
• LogD (pH = 7.4): -0.814755
• Log P: 0.44334343
• 摩尔折射率: 74.5307 cm^3
• 极化性: 27.574211 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4