5-(dimethylamino)-2-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 680728
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-14-6-4-5-7-16(14)19(26)8-9-22(13-19)18(25)12-23-17(24)10-15(11-20-23)21(2)3/h4-7,10-11,26H,8-9,12-13H2,1-3H3
• InChIKey: WZXRRPOLUGVTHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-[3-hydroxy-3-(2-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 13.655172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1404821
• LogD (pH = 7.4): 0.14048207
• Log P: 0.1404823
• 摩尔折射率: 100.6543 cm^3
• 极化性: 37.40853 Å^3
• 极化表面积: 76.45 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: 1
• Log P: -0.47
• LOG S: -2.71
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4