2-[3,5-dimethyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 581400
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C17H27N5OS/c1-13-17(14(2)22(19-13)8-9-23)11-21-6-4-20(5-7-21)10-16-12-24-15(3)18-16/h12,23H,4-11H2,1-3H3
• InChIKey: GEXNUXVEIBEJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3,5-dimethyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrazol-1-yl]ethanol
• 别名: 2-[3,5-dimethyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5026643
• LogD (pH = 7.4): 0.10403183
• Log P: 0.41825423
• 摩尔折射率: 109.3272 cm^3
• 极化性: 37.390213 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -0.38
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6