2-({[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(furan-2-ylmethyl)amino)butan-1-ol

• ChemBase编号: 371451
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1cnn(c1)Cc1cc(CN(Cc2occc2)C(CO)CC)c(cc1C)C
• Canonical SMILES: CCC(N(Cc1cc(Cn2cncn2)c(cc1C)C)Cc1ccco1)CO
• InChI: InChI=1S/C21H28N4O2/c1-4-20(13-26)24(12-21-6-5-7-27-21)10-18-9-19(17(3)8-16(18)2)11-25-15-22-14-23-25/h5-9,14-15,20,26H,4,10-13H2,1-3H3
• InChIKey: PTHUFYPDIQJTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}(furan-2-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}(furan-2-ylmethyl)amino)butan-1-ol
• 别名: 2-[[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl](2-furylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5005246
• LogD (pH = 7.4): 2.2359827
• Log P: 3.441014
• 摩尔折射率: 119.6118 cm^3
• 极化性: 40.781902 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.83
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 9