2-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 491776
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-2-23-12-9-21-19(23)15-7-10-24(11-8-15)18(26)14-25-20(27)17-6-4-3-5-16(17)13-22-25/h3-6,9,12-13,15H,2,7-8,10-11,14H2,1H3
• InChIKey: RNYUDDSULCRQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.614741
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50423235
• LogD (pH = 7.4): 1.1559378
• Log P: 1.1867387
• 摩尔折射率: 103.6114 cm^3
• 极化性: 38.38511 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4