[1-(4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethyl]dimethylamine

• ChemBase编号: 527166
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(n(ccn1)CCn1cncc1)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1nccn1CCn1cncc1)C)C
• InChI: InChI=1S/C18H23N5/c1-15(21(2)3)16-4-6-17(7-5-16)18-20-9-11-23(18)13-12-22-10-8-19-14-22/h4-11,14-15H,12-13H2,1-3H3
• InChIKey: NMBITAIUFHLBIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8573313
• LogD (pH = 7.4): 0.6619201
• Log P: 2.368121
• 摩尔折射率: 103.9131 cm^3
• 极化性: 36.24976 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.72
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6