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

• ChemBase编号: 620541
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-14-16-5-3-4-6-17(16)20(27)25(22-14)13-18(26)24-10-7-15(8-11-24)19-21-9-12-23(19)2/h3-6,9,12,15H,7-8,10-11,13H2,1-2H3
• InChIKey: GPRIHKWONCHZEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.614335
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0208142
• LogD (pH = 7.4): 0.64244246
• Log P: 0.67507595
• 摩尔折射率: 102.6816 cm^3
• 极化性: 38.384525 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.4
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3