2-methyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-imidazole

• ChemBase编号: 467280
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: n1c(c[nH]c1C)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C16H21N3/c1-12(19-8-3-4-9-19)14-6-5-7-15(10-14)16-11-17-13(2)18-16/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,17,18)
• InChIKey: KFQWMXSEPHNTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-imidazole
• IUPAC传统名: 2-methyl-4-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-imidazole
• 别名: 2-methyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.222213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.433008
• LogD (pH = 7.4): 0.4938533
• Log P: 2.7746854
• 摩尔折射率: 78.7202 cm^3
• 极化性: 31.782282 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.71
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3