N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 615083
• 分子式: C19H21N7O3
• 平均质量: 395.41514
• 单一同位素质量: 395.17058757
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1n[nH]c(=O)c2c1cccc2)N(C)C
• InChI: InChI=1S/C19H21N7O3/c1-24(2)19(29)25-7-8-26-13(11-25)9-12(23-26)10-20-18(28)16-14-5-3-4-6-15(14)17(27)22-21-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,20,28)(H,22,27)
• InChIKey: MBSONFJWZAVFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.802609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5242889
• LogD (pH = 7.4): -0.5244119
• Log P: -0.5242593
• 摩尔折射率: 116.6964 cm^3
• 极化性: 39.028183 Å^3
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.91
• 极化表面积: 116.22 Å^2
• 可自由旋转的化学键: 3