N-cyclopropyl-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 737526
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C18H19N7O2/c1-11-7-19-16-14(8-20-25(16)9-11)18(27)23-4-5-24-13(10-23)6-15(22-24)17(26)21-12-2-3-12/h6-9,12H,2-5,10H2,1H3,(H,21,26)
• InChIKey: AMVICVARRLXSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29092282
• LogD (pH = 7.4): 0.2909269
• Log P: 0.29092702
• 摩尔折射率: 119.9254 cm^3
• 极化性: 35.9182 Å^3
• 极化表面积: 97.42 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: 1
• Log P: 0.3
• LOG S: -3.43
• 极化表面积: 97.42 Å^2
• 可自由旋转的化学键: 3