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

• ChemBase编号: 793483
• 分子式: C17H24ClFN6
• 平均质量: 366.8640632
• 单一同位素质量: 366.1735007
• SMILES: n1(c(nnc1C1CCN(c2ncc(cc2F)Cl)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncc(cc1F)Cl)CN(C)C
• InChI: InChI=1S/C17H24ClFN6/c1-4-25-15(11-23(2)3)21-22-16(25)12-5-7-24(8-6-12)17-14(19)9-13(18)10-20-17/h9-10,12H,4-8,11H2,1-3H3
• InChIKey: FIQIVUSLRSGUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(5-chloro-3-fluoropyridin-2-yl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(5-chloro-3-fluoropyridin-2-yl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(5-chloro-3-fluoropyridin-2-yl)piperidin-4-yl]-4-ethyl-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): 1.0166101
• LogD (pH = 7.4): 2.054794
• Log P: 2.1137137
• 摩尔折射率: 100.5873 cm^3
• 极化性: 36.746937 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: 2.17
• LOG S: -2.72
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5