[3-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)-2,2-dimethylpropyl]dimethylamine

• ChemBase编号: 624845
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)CC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(Cn1cnc(c1C1CC1)c1ccccc1)(C)C)C
• InChI: InChI=1S/C19H27N3/c1-19(2,12-21(3)4)13-22-14-20-17(18(22)16-10-11-16)15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3
• InChIKey: XDFJZQJTTGMEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)-2,2-dimethylpropyl]dimethylamine
• IUPAC传统名: [3-(5-cyclopropyl-4-phenylimidazol-1-yl)-2,2-dimethylpropyl]dimethylamine
• 别名: 3-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)-N,N,2,2-tetramethylpropan-1-amine

理论计算性质

JChem

• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.20141193
• LogD (pH = 7.4): 1.4955267
• Log P: 3.7851377
• 摩尔折射率: 92.6606 cm^3
• 极化性: 37.241524 Å^3

Provided by Chembridge

• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.49