5-acetyl-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 485346
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)c1nn2c(c1)CN(CC2)C(=O)C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(11-16-7-5-6-8-19(16)27-4)22(3)20(26)18-12-17-13-23(15(2)25)9-10-24(17)21-18/h5-8,12,14H,9-11,13H2,1-4H3
• InChIKey: BQWIEOMFZGLPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.273753
• LogD (pH = 7.4): 1.273754
• Log P: 1.273754
• 摩尔折射率: 114.4332 cm^3
• 极化性: 39.157604 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.38
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5