4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 760013
• 分子式: C19H27ClN6O
• 平均质量: 390.91028
• 单一同位素质量: 390.19348719
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(C(=O)NCc2ccncc2)NCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCNC(C1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H27ClN6O/c1-2-3-4-17-24-15(18(20)25-17)12-26-10-9-22-16(13-26)19(27)23-11-14-5-7-21-8-6-14/h5-8,16,22H,2-4,9-13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: QMUNTGVUUOSZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.319275
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5856683
• LogD (pH = 7.4): 0.46507958
• Log P: 0.98698306
• 摩尔折射率: 105.8687 cm^3
• 极化性: 41.455906 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.09
• LOG S: -1.68
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 8