N-(2-hydroxyethyl)-5-{[(4-methylphenyl)carbamoyl]carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 339062
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)Nc1ccc(cc1)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H21N5O4/c1-12-2-4-13(5-3-12)20-17(26)18(27)22-7-8-23-14(11-22)10-15(21-23)16(25)19-6-9-24/h2-5,10,24H,6-9,11H2,1H3,(H,19,25)(H,20,26)
• InChIKey: RCFIKRPWZLNWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-{[(4-methylphenyl)carbamoyl]carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-{[(4-methylphenyl)carbamoyl]carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-[[(4-methylphenyl)amino](oxo)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.458076
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.0047461316
• LogD (pH = 7.4): -0.00478084
• Log P: -0.0047447355
• 摩尔折射率: 110.6926 cm^3
• 极化性: 36.616875 Å^3
• 极化表面积: 116.56 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: 5
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.35
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 5