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

• ChemBase编号: 525327
• 分子式: C19H24FN7
• 平均质量: 369.4391632
• 单一同位素质量: 369.20772202
• SMILES: n1(c(nnc1C1CCN(c2ncccc2F)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccc1F)Cn1ccnc1C
• InChI: InChI=1S/C19H24FN7/c1-3-27-17(13-26-12-9-21-14(26)2)23-24-18(27)15-6-10-25(11-7-15)19-16(20)5-4-8-22-19/h4-5,8-9,12,15H,3,6-7,10-11,13H2,1-2H3
• InChIKey: GDAKCKRIRLBJHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49808407
• LogD (pH = 7.4): 1.2984844
• Log P: 1.5210162
• 摩尔折射率: 104.1446 cm^3
• 极化性: 37.7349 Å^3
• 极化表面积: 64.66 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: 1.44
• LOG S: -3.12
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5