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

• ChemBase编号: 491993
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(onc1C(C)C)C1N(Cc2ccc(n3cncc3)cc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C19H23N5O/c1-14(2)18-21-19(25-22-18)17-4-3-10-23(17)12-15-5-7-16(8-6-15)24-11-9-20-13-24/h5-9,11,13-14,17H,3-4,10,12H2,1-2H3
• InChIKey: RMRQYKYFOPIFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{[4-(imidazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-{1-[4-(1H-imidazol-1-yl)benzyl]-2-pyrrolidinyl}-3-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2564671
• LogD (pH = 7.4): 3.3033912
• Log P: 3.5666342
• 摩尔折射率: 108.2169 cm^3
• 极化性: 37.559692 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.4
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5