(5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 408851
• 分子式: C17H27ClN6O
• 平均质量: 366.88888
• 单一同位素质量: 366.19348719
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(c2n(c(nn2)CO)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C17H27ClN6O/c1-3-4-5-14-19-13(16(18)20-14)10-24-8-6-12(7-9-24)17-22-21-15(11-25)23(17)2/h12,25H,3-11H2,1-2H3,(H,19,20)
• InChIKey: MUYLBPKNVOGIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.31811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44118923
• LogD (pH = 7.4): 0.67751765
• Log P: 0.75277567
• 摩尔折射率: 100.5563 cm^3
• 极化性: 37.88662 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.94
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7