{4-methyl-5-[(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 724171
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C17H21N7O2/c1-22-15(19-20-16(22)11-25)9-12-3-7-23(8-4-12)17(26)13-10-14-18-5-2-6-24(14)21-13/h2,5-6,10,12,25H,3-4,7-9,11H2,1H3
• InChIKey: VGAGKTSWTFDJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-methyl-5-[(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {4-methyl-5-[(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)methyl]-1,2,4-triazol-3-yl}methanol
• 别名: (4-methyl-5-{[1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)piperidin-4-yl]methyl}-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63154817
• LogD (pH = 7.4): -0.6312491
• Log P: -0.6312452
• 摩尔折射率: 107.296 cm^3
• 极化性: 35.30406 Å^3
• 极化表面积: 101.44 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: 6
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.5
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 4