5-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 597228
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCO)CC2)[nH]nc(c1C)CC
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C16H22N6O3/c1-3-12-10(2)14(19-18-12)16(25)21-5-6-22-11(9-21)8-13(20-22)15(24)17-4-7-23/h8,23H,3-7,9H2,1-2H3,(H,17,24)(H,18,19)
• InChIKey: OUNLCKZFWPOJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(3-ethyl-4-methyl-1H-pyrazol-5-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: 11.677631
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.48848858
• LogD (pH = 7.4): -0.48839897
• Log P: -0.48837522
• 摩尔折射率: 104.0742 cm^3
• 极化性: 33.806217 Å^3
• 极化表面积: 116.14 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: -0.39
• LOG S: -2.7
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 5