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

• ChemBase编号: 499309
• 分子式: C18H22FN7
• 平均质量: 355.4125832
• 单一同位素质量: 355.19207196
• SMILES: n1(c(nnc1C1CCN(c2ncc(cc2)F)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Fc1ccc(nc1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H22FN7/c1-13-20-7-10-26(13)12-17-22-23-18(24(17)2)14-5-8-25(9-6-14)16-4-3-15(19)11-21-16/h3-4,7,10-11,14H,5-6,8-9,12H2,1-2H3
• InChIKey: DHEMTHCFJPLOMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15273538
• LogD (pH = 7.4): 0.9418244
• Log P: 1.1642083
• 摩尔折射率: 99.396 cm^3
• 极化性: 35.901814 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.33
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4