3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 687137
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-15-11-16(2)24(3)21(27)20(15)22(28)25-9-10-26-19(14-25)13-18(23-26)12-17-7-5-4-6-8-17/h4-8,11,13H,9-10,12,14H2,1-3H3
• InChIKey: QBXQSOPLCPLLHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,4,6-trimethylpyridin-2-one
• 别名: 3-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7798612
• LogD (pH = 7.4): 1.7801403
• Log P: 1.7801439
• 摩尔折射率: 121.4709 cm^3
• 极化性: 41.06205 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3