2-{[(4-methyl-1H-imidazol-5-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol

• ChemBase编号: 774911
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(c(nc[nH]1)C)CN(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1[nH]cnc1C)Cc1ccccc1C)CO
• InChI: InChI=1S/C17H25N3O/c1-4-16(11-21)20(10-17-14(3)18-12-19-17)9-15-8-6-5-7-13(15)2/h5-8,12,16,21H,4,9-11H2,1-3H3,(H,18,19)
• InChIKey: HJIPCIVFAUVIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methyl-1H-imidazol-5-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol
• IUPAC传统名: 2-{[(5-methyl-3H-imidazol-4-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol
• 别名: 2-{(2-methylbenzyl)[(4-methyl-1H-imidazol-5-yl)methyl]amino}butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.018608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41226166
• LogD (pH = 7.4): 1.406367
• Log P: 2.3344338
• 摩尔折射率: 86.9134 cm^3
• 极化性: 33.46677 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -2.43
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7