2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 785138
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=c1n(ncc2c1cccc2)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H19N7O/c27-19-16-4-2-1-3-14(16)12-22-26(19)10-9-24-7-6-21-18(24)17-11-15-13-20-5-8-25(15)23-17/h1-4,6-7,11-12,20H,5,8-10,13H2
• InChIKey: KHPPXLFQGYFDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]phthalazin-1-one
• 别名: 2-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1143159
• LogD (pH = 7.4): 0.6975344
• Log P: 1.2657975
• 摩尔折射率: 123.8042 cm^3
• 极化性: 38.406216 Å^3
• 极化表面积: 80.34 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: 1
• Log P: -0.91
• LOG S: -2.37
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 4