2-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 325091
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N(C)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H27N5O3/c1-5-6-7-14-17(25)20(4)8-9-21(14)16(24)12-22-15(23)10-13(11-18-22)19(2)3/h10-11,14H,5-9,12H2,1-4H3
• InChIKey: BHIXOUUFSMIQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one
• 别名: 2-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.482127
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35198918
• LogD (pH = 7.4): -0.3519889
• Log P: -0.3519889
• 摩尔折射率: 96.2031 cm^3
• 极化性: 35.88819 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.12
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6