1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 737408
• 分子式: C17H26ClN5S
• 平均质量: 367.93984
• 单一同位素质量: 367.15974454
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H26ClN5S/c1-3-4-5-16-20-15(17(18)21-16)11-23-8-6-22(7-9-23)10-14-12-24-13(2)19-14/h12H,3-11H2,1-2H3,(H,20,21)
• InChIKey: YUFGOTOCQVFTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.31817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3436288
• LogD (pH = 7.4): 2.30778
• Log P: 2.3443599
• 摩尔折射率: 99.8984 cm^3
• 极化性: 38.841682 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.33
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7