2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 839143
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2nc([nH]c2)CCCC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H24N6OS/c1-2-3-4-14-18-9-12(19-14)10-21-5-7-22(8-6-21)16-20-13(11-24-16)15(17)23/h9,11H,2-8,10H2,1H3,(H2,17,23)(H,18,19)
• InChIKey: JFCDVSVHWAGIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.238145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7288555
• LogD (pH = 7.4): 1.8268254
• Log P: 1.9081556
• 摩尔折射率: 95.2396 cm^3
• 极化性: 35.82514 Å^3
• 极化表面积: 91.14 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: 2
• Log P: 1.64
• LOG S: -3.14
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7