2-butyl-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 716395
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: N1(Cc2nc([nH]c2)CCCC)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3/c1-2-3-6-18-20-12-16(21-18)13-22-11-4-5-17(22)14-7-9-15(19)10-8-14/h7-10,12,17H,2-6,11,13H2,1H3,(H,20,21)
• InChIKey: BOUPSXFICKVPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-butyl-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• 别名: 2-butyl-4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.286367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8595937
• LogD (pH = 7.4): 3.6446276
• Log P: 3.923122
• 摩尔折射率: 87.3431 cm^3
• 极化性: 33.67257 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: 2.68
• LOG S: -2.68
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6