N-butyl-2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 522843
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)NCCCC)CC2)C(=O)N1CCCC1
• Canonical SMILES: CCCCNC(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H25N5O2/c1-2-3-6-17-16(23)20-9-10-21-13(12-20)11-14(18-21)15(22)19-7-4-5-8-19/h11H,2-10,12H2,1H3,(H,17,23)
• InChIKey: YGQMFFUWUJTFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N-butyl-2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N-butyl-2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8491535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.621542
• LogD (pH = 7.4): 0.6215429
• Log P: 0.62154293
• 摩尔折射率: 99.1716 cm^3
• 极化性: 33.006035 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.14
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4