5-methyl-4-phenyl-1-[4-(pyrrolidin-1-yl)butyl]-1H-imidazole

• ChemBase编号: 508305
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: n1c(c(n(c1)CCCCN1CCCC1)C)c1ccccc1
• Canonical SMILES: Cc1n(CCCCN2CCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C18H25N3/c1-16-18(17-9-3-2-4-10-17)19-15-21(16)14-8-7-13-20-11-5-6-12-20/h2-4,9-10,15H,5-8,11-14H2,1H3
• InChIKey: CRSAGUVZFROHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-phenyl-1-[4-(pyrrolidin-1-yl)butyl]-1H-imidazole
• IUPAC传统名: 5-methyl-4-phenyl-1-[4-(pyrrolidin-1-yl)butyl]imidazole
• 别名: 5-methyl-4-phenyl-1-(4-pyrrolidin-1-ylbutyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.69259894
• LogD (pH = 7.4): 0.79907525
• Log P: 3.3128533
• 摩尔折射率: 88.8935 cm^3
• 极化性: 35.39553 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.24
• LOG S: -3.03
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6