2-[1-({1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 861028
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(ncc(c1)C)c1cc(N2CCC(Cn3nnc(c3)CCO)CC2)ncn1
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C18H24N8O/c1-14-9-21-26(10-14)18-8-17(19-13-20-18)24-5-2-15(3-6-24)11-25-12-16(4-7-27)22-23-25/h8-10,12-13,15,27H,2-7,11H2,1H3
• InChIKey: XUVOVKYLQCLSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-[1-({1-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4159913
• LogD (pH = 7.4): 1.8062656
• Log P: 1.8145366
• 摩尔折射率: 115.7733 cm^3
• 极化性: 37.879444 Å^3
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.53
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 8