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

• ChemBase编号: 733025
• 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)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-21(2)14-11-18(24)23(20-12-14)13-19(25)22-10-6-8-16(22)15-7-4-5-9-17(15)26-3/h4-5,7,9,11-12,16H,6,8,10,13H2,1-3H3
• InChIKey: LUPBLHMWTXATKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.536835
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75308543
• LogD (pH = 7.4): 0.7530856
• Log P: 0.7530856
• 摩尔折射率: 100.539 cm^3
• 极化性: 37.54072 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.81
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5