3-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}-5-cyclopropyl-1,2-oxazole

• ChemBase编号: 536480
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c2n(Cc3noc(c3)C3CC3)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H21N5O/c1-2-3-4-16-19-10-14(20-16)17-18-7-8-22(17)11-13-9-15(23-21-13)12-5-6-12/h7-10,12H,2-6,11H2,1H3,(H,19,20)
• InChIKey: VSADRXGEGWRTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}-5-cyclopropyl-1,2-oxazole
• IUPAC传统名: 3-{[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]methyl}-5-cyclopropyl-1,2-oxazole
• 别名: 2'-butyl-1-[(5-cyclopropylisoxazol-3-yl)methyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.679698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5344307
• LogD (pH = 7.4): 2.8705192
• Log P: 2.8771613
• 摩尔折射率: 97.739 cm^3
• 极化性: 33.575813 Å^3
• 极化表面积: 72.53 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: 2.14
• LOG S: -3.3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7