N-(2-hydroxyethyl)-5-(1-phenylcyclopropanecarbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 606454
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(C(=O)N2Cc3n(nc(c3)C(=O)NCCO)CC2)(CC1)c1ccccc1
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C19H22N4O3/c24-11-8-20-17(25)16-12-15-13-22(9-10-23(15)21-16)18(26)19(6-7-19)14-4-2-1-3-5-14/h1-5,12,24H,6-11,13H2,(H,20,25)
• InChIKey: HKRAMUBCDYJFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-(1-phenylcyclopropanecarbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(1-phenylcyclopropanecarbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-[(1-phenylcyclopropyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5575514
• LogD (pH = 7.4): 0.5575522
• Log P: 0.55755234
• 摩尔折射率: 107.5744 cm^3
• 极化性: 36.545406 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 1.38
• LOG S: -2.96
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5