4-({3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}methyl)morpholine

• ChemBase编号: 502579
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(n[nH]c1CC(C)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: CC(Cc1[nH]nc(n1)c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H24N4O/c1-13(2)10-16-18-17(20-19-16)15-5-3-4-14(11-15)12-21-6-8-22-9-7-21/h3-5,11,13H,6-10,12H2,1-2H3,(H,18,19,20)
• InChIKey: FSWVQEHCJJCLPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]phenyl}methyl)morpholine
• 别名: 4-[3-(5-isobutyl-1H-1,2,4-triazol-3-yl)benzyl]morpholine

理论计算性质

JChem

• Acid pKa: 10.453993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8835996
• LogD (pH = 7.4): 3.1166632
• Log P: 3.2174413
• 摩尔折射率: 100.165 cm^3
• 极化性: 34.512966 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.08
• LOG S: -2.16
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5