(1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 331952
• 分子式: C13H17N3S
• 平均质量: 247.35918
• 单一同位素质量: 247.11431856
• SMILES: s1c(ccc1C)CN(Cc1ncc[nH]1)CC=C
• Canonical SMILES: C=CCN(Cc1ncc[nH]1)Cc1ccc(s1)C
• InChI: InChI=1S/C13H17N3S/c1-3-8-16(10-13-14-6-7-15-13)9-12-5-4-11(2)17-12/h3-7H,1,8-10H2,2H3,(H,14,15)
• InChIKey: HGXZPACVBOXZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-[(5-methyl-2-thienyl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 12.617907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7167854
• LogD (pH = 7.4): 2.8096046
• Log P: 2.883804
• 摩尔折射率: 72.604 cm^3
• 极化性: 27.636848 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.12
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6