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

• ChemBase编号: 729288
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12n(ncc1CN1CCC(n3nnc(c3)CCO)CC1)c(cc(n2)C)C
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H25N7O/c1-13-9-14(2)25-18(20-13)15(10-19-25)11-23-6-3-17(4-7-23)24-12-16(5-8-26)21-22-24/h9-10,12,17,26H,3-8,11H2,1-2H3
• InChIKey: APJMUWYLTVHUHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9799988
• LogD (pH = 7.4): -0.24105845
• Log P: 0.33330244
• 摩尔折射率: 121.832 cm^3
• 极化性: 37.44768 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: 0.1
• LOG S: -2.18
• 极化表面积: 84.37 Å^2
• 可自由旋转的化学键: 5