4-(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: 489801
• 分子式: C19H24FN7
• 平均质量: 369.4391632
• 单一同位素质量: 369.20772202
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccncc1F)Cn1ccnc1C
• InChI: InChI=1S/C19H24FN7/c1-3-27-18(13-26-11-8-22-14(26)2)23-24-19(27)15-5-9-25(10-6-15)17-4-7-21-12-16(17)20/h4,7-8,11-12,15H,3,5-6,9-10,13H2,1-2H3
• InChIKey: CDUJMJRBINACCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(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: 4-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-3-fluoropyridine
• 别名: 4-(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): -0.7587458
• LogD (pH = 7.4): 0.66937566
• Log P: 0.9265588
• 摩尔折射率: 103.8311 cm^3
• 极化性: 37.7306 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: 1.37
• LOG S: -3.06
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5