(2-{2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 759205
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(c2cc(c(cc2C)C)Cn2ncnc2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1c1cc(Cn2cncn2)c(cc1C)C)C
• InChI: InChI=1S/C18H24N6/c1-14-9-15(2)17(10-16(14)11-24-13-19-12-21-24)18-20-5-6-23(18)8-7-22(3)4/h5-6,9-10,12-13H,7-8,11H2,1-4H3
• InChIKey: SJYSFYMIXPQBDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1960878
• LogD (pH = 7.4): 0.8061376
• Log P: 2.614523
• 摩尔折射率: 119.8027 cm^3
• 极化性: 37.029964 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.81
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6