4-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}benzene-1,2-diol

• ChemBase编号: 525157
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(n(c2ccc(CN3CCCC3)cc2)ccn1)c1cc(c(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1O)c1nccn1c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C20H21N3O2/c24-18-8-5-16(13-19(18)25)20-21-9-12-23(20)17-6-3-15(4-7-17)14-22-10-1-2-11-22/h3-9,12-13,24-25H,1-2,10-11,14H2
• InChIKey: REDHJGRJPPMQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}benzene-1,2-diol
• IUPAC传统名: 4-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazol-2-yl}benzene-1,2-diol
• 别名: 4-{1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}benzene-1,2-diol

理论计算性质

JChem

• Acid pKa: 9.631243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28097895
• LogD (pH = 7.4): 1.4233229
• Log P: 2.570662
• 摩尔折射率: 119.1535 cm^3
• 极化性: 38.915836 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 2
• Log P: 3.81
• LOG S: -3.31
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4