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

• ChemBase编号: 408223
• 分子式: C17H25FN6
• 平均质量: 332.4190032
• 单一同位素质量: 332.21247305
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1F)CN(C)C
• InChI: InChI=1S/C17H25FN6/c1-4-24-15(12-22(2)3)20-21-16(24)13-7-10-23(11-8-13)17-14(18)6-5-9-19-17/h5-6,9,13H,4,7-8,10-12H2,1-3H3
• InChIKey: XGDWVPRBSZOBHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(3-fluoropyridin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(3-fluoropyridin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(3-fluoropyridin-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3956078
• LogD (pH = 7.4): 1.4505314
• Log P: 1.5096692
• 摩尔折射率: 95.7825 cm^3
• 极化性: 34.828175 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.01
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5