5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 834326
• 分子式: C17H26ClN5O
• 平均质量: 351.87424
• 单一同位素质量: 351.18258816
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H26ClN5O/c1-4-5-8-14-19-12(15(18)20-14)10-23-9-6-7-13(23)17-21-16(11(2)3)22-24-17/h11,13H,4-10H2,1-3H3,(H,19,20)
• InChIKey: MDHMEQQAMJXKIA-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]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-pyrrolidinyl}-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 10.317876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4205742
• LogD (pH = 7.4): 3.7649953
• Log P: 3.7720854
• 摩尔折射率: 95.7766 cm^3
• 极化性: 36.512466 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 2.66
• LOG S: -3.02
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7