1-[(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)methyl]cyclohexan-1-ol

• ChemBase编号: 614034
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(n(CC2(O)CCCCC2)ccn1)c1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1CC1(O)CCCCC1)C
• InChI: InChI=1S/C17H25N3OS/c1-19(2)11-14-10-15(22-12-14)16-18-8-9-20(16)13-17(21)6-4-3-5-7-17/h8-10,12,21H,3-7,11,13H2,1-2H3
• InChIKey: TVFWXXXOWHEGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-imidazol-1-yl)methyl]cyclohexan-1-ol
• IUPAC传统名: 1-[(2-{4-[(dimethylamino)methyl]thiophen-2-yl}imidazol-1-yl)methyl]cyclohexan-1-ol
• 别名: 1-[(2-{4-[(dimethylamino)methyl]-2-thienyl}-1H-imidazol-1-yl)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.331125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13609436
• LogD (pH = 7.4): 1.7691654
• Log P: 2.8547041
• 摩尔折射率: 101.6398 cm^3
• 极化性: 35.82271 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.17
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5