2-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 700688
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=c1n(ncc2c1cccc2)CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H21N7O/c28-20-17-5-2-1-4-15(17)13-23-27(20)11-10-25-9-7-22-19(25)18-12-16-14-21-6-3-8-26(16)24-18/h1-2,4-5,7,9,12-13,21H,3,6,8,10-11,14H2
• InChIKey: CHCYOKRORDJZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]phthalazin-1-one
• 别名: 2-{2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-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): -1.7597094
• LogD (pH = 7.4): -0.12356748
• Log P: 1.3257573
• 摩尔折射率: 128.6696 cm^3
• 极化性: 40.24598 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: -0.52
• LOG S: -2.8
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 4