1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 552052
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c12c(nc(nc1N1CCN(C(=O)c3nc[nH]n3)CC1)C1CCCC1)n(nc2)C
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H23N9O/c1-25-16-13(10-21-25)17(23-14(22-16)12-4-2-3-5-12)26-6-8-27(9-7-26)18(28)15-19-11-20-24-15/h10-12H,2-9H2,1H3,(H,19,20,24)
• InChIKey: UYIPPMGAXXBLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 6-cyclopentyl-1-methyl-4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.226324
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8771429
• LogD (pH = 7.4): 1.8789623
• Log P: 1.9389887
• 摩尔折射率: 117.3879 cm^3
• 极化性: 38.55805 Å^3
• 极化表面积: 108.72 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: 6
• 质子供体: 1
• Log P: -1.36
• LOG S: -2.13
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 3