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

• ChemBase编号: 836302
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: n1(c(ncc1)C(C)C)Cc1cc(CN2CCCC2)ccc1
• Canonical SMILES: CC(c1nccn1Cc1cccc(c1)CN1CCCC1)C
• InChI: InChI=1S/C18H25N3/c1-15(2)18-19-8-11-21(18)14-17-7-5-6-16(12-17)13-20-9-3-4-10-20/h5-8,11-12,15H,3-4,9-10,13-14H2,1-2H3
• InChIKey: OCSVOHSEFJTBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-imidazole
• IUPAC传统名: 2-isopropyl-1-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}imidazole
• 别名: 2-isopropyl-1-[3-(pyrrolidin-1-ylmethyl)benzyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.75697273
• LogD (pH = 7.4): 1.5078608
• Log P: 3.516706
• 摩尔折射率: 88.2479 cm^3
• 极化性: 33.978146 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: 2.5
• LOG S: -2.39
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5