2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 514054
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H15N5O2/c22-15(20-6-5-13-14(8-20)18-10-17-13)9-21-16(23)12-4-2-1-3-11(12)7-19-21/h1-4,7,10H,5-6,8-9H2,(H,17,18)
• InChIKey: BKVHYVBSVIFJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 2-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 12.444487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78067786
• LogD (pH = 7.4): -0.26604992
• Log P: -0.24937904
• 摩尔折射率: 85.1171 cm^3
• 极化性: 31.120508 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.61
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2