3-(4-methylphenyl)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

• ChemBase编号: 766047
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1ccc(cc1)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C22H29N5O2/c1-17-3-5-18(6-4-17)7-8-21(28)26-13-14-27-19(16-26)15-20(23-27)22(29)25-11-9-24(2)10-12-25/h3-6,15H,7-14,16H2,1-2H3
• InChIKey: HMPUHCRIYIGUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• IUPAC传统名: 3-(4-methylphenyl)-1-[2-(4-methylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• 别名: 5-[3-(4-methylphenyl)propanoyl]-2-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46418634
• LogD (pH = 7.4): 1.5702374
• Log P: 1.6411654
• 摩尔折射率: 124.5978 cm^3
• 极化性: 42.87229 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.11
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4