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

• ChemBase编号: 660781
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12n(ncc1CN1CCC(n3nnc(c3)CO)CC1)c(cc(n2)C)C
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H23N7O/c1-12-7-13(2)24-17(19-12)14(8-18-24)9-22-5-3-16(4-6-22)23-10-15(11-25)20-21-23/h7-8,10,16,25H,3-6,9,11H2,1-2H3
• InChIKey: IXKULXLEBLPJJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1670532
• LogD (pH = 7.4): -0.4395318
• Log P: 0.096289694
• 摩尔折射率: 117.1326 cm^3
• 极化性: 35.683216 Å^3
• 极化表面积: 84.37 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: 0.1
• LOG S: -2.08
• 极化表面积: 84.37 Å^2
• 可自由旋转的化学键: 4