N-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 649837
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(c(n(nc1C)CCO)C)NC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: OCCn1nc(c(c1C)NC(=O)CCc1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C16H24N6O2/c1-11-16(12(2)21(19-11)7-8-23)18-15(24)4-3-13-9-14-10-17-5-6-22(14)20-13/h9,17,23H,3-8,10H2,1-2H3,(H,18,24)
• InChIKey: BZSXOVLJKNMXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.820964
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9458437
• LogD (pH = 7.4): -1.2713808
• Log P: -0.8328448
• 摩尔折射率: 114.8169 cm^3
• 极化性: 34.28789 Å^3
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.95
• LOG S: -2.12
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 6