({4-ethyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 607231
• 分子式: C16H24FN7
• 平均质量: 333.4070632
• 单一同位素质量: 333.20772202
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)F)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncc(cn1)F)CN(C)C
• InChI: InChI=1S/C16H24FN7/c1-4-24-14(11-22(2)3)20-21-15(24)12-5-7-23(8-6-12)16-18-9-13(17)10-19-16/h9-10,12H,4-8,11H2,1-3H3
• InChIKey: HXTRUDKXLBTVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20880352
• LogD (pH = 7.4): 0.8292419
• Log P: 0.88815975
• 摩尔折射率: 94.2362 cm^3
• 极化性: 33.96769 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.31
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5