1-(3,5-dimethyl-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 848462
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2n(nc(c2)C)CC1
• Canonical SMILES: Cc1cc2n(n1)CCN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C16H20N4O2/c1-9-7-13-8-19(5-6-20(13)18-9)16(22)14-10(2)15(12(4)21)17-11(14)3/h7,17H,5-6,8H2,1-4H3
• InChIKey: TUQMEIOWJVONND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-4-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,5-dimethyl-4-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-pyrrol-2-yl)ethanone
• 别名: 1-{3,5-dimethyl-4-[(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-1H-pyrrol-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 12.456221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5731712
• LogD (pH = 7.4): 0.5739203
• Log P: 0.57393324
• 摩尔折射率: 96.1758 cm^3
• 极化性: 31.124048 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.31
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2