(butan-2-yl)(1H-imidazol-2-ylmethyl)(3-phenylprop-2-yn-1-yl)amine

• ChemBase编号: 786015
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: n1c([nH]cc1)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1ncc[nH]1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C17H21N3/c1-3-15(2)20(14-17-18-11-12-19-17)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,15H,3,13-14H2,1-2H3,(H,18,19)
• InChIKey: LQNSHTDUDUMJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(1H-imidazol-2-ylmethyl)(3-phenylprop-2-yn-1-yl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(3-phenylprop-2-yn-1-yl)sec-butylamine
• 别名: N-(sec-butyl)-N-(1H-imidazol-2-ylmethyl)-3-phenylprop-2-yn-1-amine

理论计算性质

JChem

• Acid pKa: 12.617452
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.053278
• LogD (pH = 7.4): 3.2643971
• Log P: 3.3635614
• 摩尔折射率: 80.8184 cm^3
• 极化性: 31.923641 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.61
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7