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

• ChemBase编号: 770802
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20N6O/c1-12-9-15-16(3-2-4-17(15)22-21-12)20-18(25)6-5-13-10-14-11-19-7-8-24(14)23-13/h2-4,9-10,19H,5-8,11H2,1H3,(H,20,25)
• InChIKey: WQBBNUDNYIKHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylcinnolin-5-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(3-methylcinnolin-5-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(3-methyl-5-cinnolinyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.246172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7079078
• LogD (pH = 7.4): -0.030834608
• Log P: 0.40772057
• 摩尔折射率: 108.2561 cm^3
• 极化性: 37.182766 Å^3
• 极化表面积: 84.73 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: -0.46
• LOG S: -2.57
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4