2-(1-methyl-1H-imidazol-2-yl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 536821
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c2n(ccn2)C)n(c2cc(CN3CCCC3)ccc2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C18H21N5/c1-21-11-7-19-17(21)18-20-8-12-23(18)16-6-4-5-15(13-16)14-22-9-2-3-10-22/h4-8,11-13H,2-3,9-10,14H2,1H3
• InChIKey: FEBFUIFIGWHITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazole
• 别名: 1-methyl-1'-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8777753
• LogD (pH = 7.4): 0.49142992
• Log P: 2.5911257
• 摩尔折射率: 123.0086 cm^3
• 极化性: 35.604794 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.87
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4