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

• ChemBase编号: 555378
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]c3c(c1)cc(cc3)F)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H18FN5O3/c19-12-1-2-14-11(7-12)8-16(21-14)18(27)23-4-5-24-13(10-23)9-15(22-24)17(26)20-3-6-25/h1-2,7-9,21,25H,3-6,10H2,(H,20,26)
• InChIKey: CEJTUCHMFAHPEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.379859
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10357631
• LogD (pH = 7.4): 0.10357332
• Log P: 0.10357732
• 摩尔折射率: 107.4301 cm^3
• 极化性: 36.444904 Å^3
• 极化表面积: 103.25 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: 4
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.31
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 4