N-cyclopropyl-5-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 462124
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)CC1NC(=O)c3c1cccc3)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H21N5O3/c26-18(10-16-14-3-1-2-4-15(14)19(27)22-16)24-7-8-25-13(11-24)9-17(23-25)20(28)21-12-5-6-12/h1-4,9,12,16H,5-8,10-11H2,(H,21,28)(H,22,27)
• InChIKey: SCZLALGVDKXOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04050165
• LogD (pH = 7.4): 0.040502552
• Log P: 0.040502686
• 摩尔折射率: 112.8963 cm^3
• 极化性: 38.05925 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.13
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4