3-(4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

• ChemBase编号: 749465
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1([nH]c(nc1C)CC)CN1CC(c2cc(c3cc(O)ccc3)ncc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(C1)c1ccnc(c1)c1cccc(c1)O)C
• InChI: InChI=1S/C22H26N4O/c1-3-22-24-15(2)21(25-22)14-26-10-8-18(13-26)16-7-9-23-20(12-16)17-5-4-6-19(27)11-17/h4-7,9,11-12,18,27H,3,8,10,13-14H2,1-2H3,(H,24,25)
• InChIKey: HCZZAZPBOBCWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• IUPAC传统名: 3-(4-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• 别名: 3-(4-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.690688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5293057
• LogD (pH = 7.4): 1.6292994
• Log P: 2.773558
• 摩尔折射率: 107.7879 cm^3
• 极化性: 42.723835 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -2.94
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5