{3-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]-3-phenylpropyl}dimethylamine

• ChemBase编号: 707724
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(c(c2nc[nH]c2)ncc1)C(CCN(C)C)c1ccccc1
• Canonical SMILES: CN(CCC(n1ccnc1c1c[nH]cn1)c1ccccc1)C
• InChI: InChI=1S/C17H21N5/c1-21(2)10-8-16(14-6-4-3-5-7-14)22-11-9-19-17(22)15-12-18-13-20-15/h3-7,9,11-13,16H,8,10H2,1-2H3,(H,18,20)
• InChIKey: LDPPVVQAMBHNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]-3-phenylpropyl}dimethylamine
• IUPAC传统名: {3-[2-(1H-imidazol-4-yl)imidazol-1-yl]-3-phenylpropyl}dimethylamine
• 别名: 3-(1H,1'H-2,4'-biimidazol-1-yl)-N,N-dimethyl-3-phenylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 12.29405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3117
• LogD (pH = 7.4): 0.28146002
• Log P: 2.2334468
• 摩尔折射率: 98.7612 cm^3
• 极化性: 34.50471 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.24
• LOG S: -2.26
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6