2-chloro-4-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 777243
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)Cl)CC(N1CCN(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1)C(Cn1ccnc1c1ccc(c(c1)Cl)O)(C)C
• InChI: InChI=1S/C19H27ClN4O/c1-4-22-9-11-24(12-10-22)19(2,3)14-23-8-7-21-18(23)15-5-6-17(25)16(20)13-15/h5-8,13,25H,4,9-12,14H2,1-3H3
• InChIKey: TWPSUKHBWWKEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-chloro-4-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]imidazol-2-yl}phenol
• 别名: 2-chloro-4-{1-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.6128335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07166489
• LogD (pH = 7.4): 1.8544928
• Log P: 2.103763
• 摩尔折射率: 113.6716 cm^3
• 极化性: 40.5528 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.6
• LOG S: -2.48
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5