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

• ChemBase编号: 862974
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)C1N(CC=C)CCC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-10-24-11-6-9-19(24)21(28)25-12-13-26-17(15-25)14-18(23-26)20(27)22-16-7-4-3-5-8-16/h2-5,7-8,14,19H,1,6,9-13,15H2,(H,22,27)
• InChIKey: XXDPJQDRWSQGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-phenyl-5-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(1-allylpyrrolidin-2-yl)carbonyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.040379073
• LogD (pH = 7.4): 1.6795332
• Log P: 2.0361104
• 摩尔折射率: 120.7233 cm^3
• 极化性: 41.04938 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.76
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5