2-{2-[2-(1H-imidazol-4-ylmethyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 832818
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N6O3/c25-16(10-24-18(27)14-4-2-1-3-12(14)8-22-24)23-6-5-20-17(26)15(23)7-13-9-19-11-21-13/h1-4,8-9,11,15H,5-7,10H2,(H,19,21)(H,20,26)
• InChIKey: HAXVSKVBMLHMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1H-imidazol-4-ylmethyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[2-(1H-imidazol-4-ylmethyl)-3-oxopiperazin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[2-(1H-imidazol-4-ylmethyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 12.926284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5906426
• LogD (pH = 7.4): -0.85866106
• Log P: -0.80840635
• 摩尔折射率: 97.0988 cm^3
• 极化性: 36.05975 Å^3
• 极化表面积: 110.76 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: 5
• 质子供体: 2
• Log P: -1.88
• LOG S: -1.58
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 4