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

• ChemBase编号: 614966
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CNCC2)COc1c(C)cccc1C
• InChI: InChI=1S/C20H28N4O2/c1-14-5-4-6-15(2)20(14)26-13-16(3)22-19(25)8-7-17-11-18-12-21-9-10-24(18)23-17/h4-6,11,16,21H,7-10,12-13H2,1-3H3,(H,22,25)
• InChIKey: AHQQXSJRRHBVRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.503456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.056031425
• LogD (pH = 7.4): 1.7298515
• Log P: 2.1683648
• 摩尔折射率: 113.375 cm^3
• 极化性: 39.432804 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.95
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7