2-propyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 347305
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: n1(c(ncc1)CCC)c1cc(CN2CCCC2)ccc1
• Canonical SMILES: CCCc1nccn1c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C17H23N3/c1-2-6-17-18-9-12-20(17)16-8-5-7-15(13-16)14-19-10-3-4-11-19/h5,7-9,12-13H,2-4,6,10-11,14H2,1H3
• InChIKey: JRPPPNCRYLDDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 2-propyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazole
• 别名: 2-propyl-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.782479
• LogD (pH = 7.4): 1.2826024
• Log P: 3.3517737
• 摩尔折射率: 93.7587 cm^3
• 极化性: 32.919525 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5