2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 623309
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)N1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)C(=O)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H26N4O3/c1-22(10-8-16-6-4-3-5-7-16)17-12-19(25)24(21-13-17)15-20(26)23-11-9-18(14-23)27-2/h3-7,12-13,18H,8-11,14-15H2,1-2H3
• InChIKey: BKJBOXCIRITRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.589985
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6350796
• LogD (pH = 7.4): 0.6350799
• Log P: 0.6350799
• 摩尔折射率: 105.2297 cm^3
• 极化性: 39.321857 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.75
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7