1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 503383
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: n12c(nc(cc1N1CCC(c3n(cnn3)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C16H21N7/c1-11-9-15(23-14(18-11)8-12(2)20-23)22-6-4-13(5-7-22)16-19-17-10-21(16)3/h8-10,13H,4-7H2,1-3H3
• InChIKey: VWZIKBOCJIAKDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 2,5-dimethyl-7-[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6494259
• LogD (pH = 7.4): 0.6505547
• Log P: 0.65056914
• 摩尔折射率: 100.9431 cm^3
• 极化性: 32.75391 Å^3
• 极化表面积: 64.14 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.27
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 2