N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 386866
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O2/c26-18(6-5-15-11-16-13-20-7-9-24(16)23-15)21-8-10-25-19(27)17-4-2-1-3-14(17)12-22-25/h1-4,11-12,20H,5-10,13H2,(H,21,26)
• InChIKey: RZNGCEFRJPSOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[2-(1-oxophthalazin-2-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.184121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.989396
• LogD (pH = 7.4): -0.31557584
• Log P: 0.1229373
• 摩尔折射率: 113.4268 cm^3
• 极化性: 38.068626 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.22
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6