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

• ChemBase编号: 557853
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12n(ncc1CN1CCC(Cn3nnc(c3)CO)CC1)c(cc(n2)C)C
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H25N7O/c1-13-7-14(2)25-18(20-13)16(8-19-25)10-23-5-3-15(4-6-23)9-24-11-17(12-26)21-22-24/h7-8,11,15,26H,3-6,9-10,12H2,1-2H3
• InChIKey: UITRZINFRCVJJI-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]methyl}-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]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: [1-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9609528
• LogD (pH = 7.4): -0.19180329
• Log P: 0.5568904
• 摩尔折射率: 121.9506 cm^3
• 极化性: 37.519497 Å^3
• 极化表面积: 84.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.4
• 极化表面积: 84.37 Å^2
• 可自由旋转的化学键: 5