2-{2-[(4-methylphenyl)carbamoyl]ethyl}-N-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 769941
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CCC(=O)Nc1ccc(cc1)C)CCN(C(=O)NC(C)C)C2
• Canonical SMILES: CC(NC(=O)N1CCn2c(C1)cc(n2)CCC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)21-20(27)24-10-11-25-18(13-24)12-17(23-25)8-9-19(26)22-16-6-4-15(3)5-7-16/h4-7,12,14H,8-11,13H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: IOMAUAAPAHDIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methylphenyl)carbamoyl]ethyl}-N-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N-isopropyl-2-{2-[(4-methylphenyl)carbamoyl]ethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N-isopropyl-2-{3-[(4-methylphenyl)amino]-3-oxopropyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.371088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.885295
• LogD (pH = 7.4): 1.8853422
• Log P: 1.8853428
• 摩尔折射率: 117.2279 cm^3
• 极化性: 39.725426 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5