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

• ChemBase编号: 740153
• 分子式: C12H22ClN5O2S
• 平均质量: 335.85338
• 单一同位素质量: 335.11827365
• SMILES: S(=O)(=O)(N1CCN(Cc2c([nH]c(n2)CCCC)Cl)CC1)N
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C12H22ClN5O2S/c1-2-3-4-11-15-10(12(13)16-11)9-17-5-7-18(8-6-17)21(14,19)20/h2-9H2,1H3,(H,15,16)(H2,14,19,20)
• InChIKey: VHLRCZWHNRESKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2849455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24509947
• LogD (pH = 7.4): 0.017237712
• Log P: 0.022436017
• 摩尔折射率: 82.8058 cm^3
• 极化性: 33.255558 Å^3
• 极化表面积: 95.32 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: 2
• Log P: 0.07
• LOG S: -2.01
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5