dimethyl[1-(3-{1-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)ethyl]amine

• ChemBase编号: 741840
• 分子式: C23H26N6
• 平均质量: 386.49274
• 单一同位素质量: 386.22189486
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C(N(C)C)C)ccc1)Cc1nnc([nH]1)C
• Canonical SMILES: CN(C(c1cccc(c1)c1n(cnc1c1ccccc1)Cc1nnc([nH]1)C)C)C
• InChI: InChI=1S/C23H26N6/c1-16(28(3)4)19-11-8-12-20(13-19)23-22(18-9-6-5-7-10-18)24-15-29(23)14-21-25-17(2)26-27-21/h5-13,15-16H,14H2,1-4H3,(H,25,26,27)
• InChIKey: BKDFMMVMFZXJJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(3-{1-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(3-{3-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-phenylimidazol-4-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-(3-{1-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.033713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67085284
• LogD (pH = 7.4): 0.9353002
• Log P: 2.7571163
• 摩尔折射率: 118.2002 cm^3
• 极化性: 47.08406 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.58
• LOG S: -3.21
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6