(butan-2-yl)[(4-methyl-1H-imidazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)amine

• ChemBase编号: 344138
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: c1(c(nc[nH]1)C)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1[nH]cnc1C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C18H23N3/c1-4-15(2)21(13-18-16(3)19-14-20-18)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,14-15H,4,12-13H2,1-3H3,(H,19,20)
• InChIKey: LEIOTLCSMOQSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(4-methyl-1H-imidazol-5-yl)methyl](3-phenylprop-2-yn-1-yl)amine
• IUPAC传统名: [(5-methyl-3H-imidazol-4-yl)methyl](3-phenylprop-2-yn-1-yl)sec-butylamine
• 别名: N-(sec-butyl)-N-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenylprop-2-yn-1-amine

理论计算性质

JChem

• Acid pKa: 14.054727
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.82808
• LogD (pH = 7.4): 2.8784375
• Log P: 3.3417664
• 摩尔折射率: 85.9604 cm^3
• 极化性: 33.69028 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: 3.11
• LOG S: -2.9
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7