2-{[1-(3-chloro-4-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 703639
• 分子式: C16H17ClFN7O
• 平均质量: 377.8038832
• 单一同位素质量: 377.1167141
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1cc(c(cc1)F)Cl)CC1OCCNC1
• Canonical SMILES: Fc1ccc(cc1Cl)n1nc(nc1CC1CNCCO1)Cn1cncn1
• InChI: InChI=1S/C16H17ClFN7O/c17-13-5-11(1-2-14(13)18)25-16(6-12-7-19-3-4-26-12)22-15(23-25)8-24-10-20-9-21-24/h1-2,5,9-10,12,19H,3-4,6-8H2
• InChIKey: BIAUVIJTQYBACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-chloro-4-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC传统名: 2-{[2-(3-chloro-4-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 2-{[1-(3-chloro-4-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1843774
• LogD (pH = 7.4): 0.567403
• Log P: 1.4682677
• 摩尔折射率: 106.8349 cm^3
• 极化性: 36.088345 Å^3
• 极化表面积: 82.68 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: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.42
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 5