3-({3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methoxy)-2-ethyl-6-methylpyridine

• ChemBase编号: 597075
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1c(nn(c1COc1c(nc(cc1)C)CC)Cc1ccc(F)cc1)C1CC1
• Canonical SMILES: CCc1nc(C)ccc1OCc1nc(nn1Cc1ccc(cc1)F)C1CC1
• InChI: InChI=1S/C21H23FN4O/c1-3-18-19(11-4-14(2)23-18)27-13-20-24-21(16-7-8-16)25-26(20)12-15-5-9-17(22)10-6-15/h4-6,9-11,16H,3,7-8,12-13H2,1-2H3
• InChIKey: DVRSYCQZHVRHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methoxy)-2-ethyl-6-methylpyridine
• IUPAC传统名: 3-({5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}methoxy)-2-ethyl-6-methylpyridine
• 别名: 3-{[3-cyclopropyl-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]methoxy}-2-ethyl-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6643245
• LogD (pH = 7.4): 4.268392
• Log P: 4.285966
• 摩尔折射率: 113.0439 cm^3
• 极化性: 38.569576 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.85
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7