4-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 768487
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-3-5-16(6-4-15)12-23-8-9-24(14-19(23)26)20(27)18-11-17-13-22(2)7-10-25(17)21-18/h3-6,11H,7-10,12-14H2,1-2H3
• InChIKey: QKFKTIXKKIQOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.402098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4719683
• LogD (pH = 7.4): 0.9483862
• Log P: 0.95958394
• 摩尔折射率: 115.2974 cm^3
• 极化性: 39.11387 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3