5-[1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 740340
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc3n(c2)ccc(c3)C)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)17-20-18(24-21-17)15-5-4-7-22(15)10-14-11-23-8-6-13(3)9-16(23)19-14/h6,8-9,11-12,15H,4-5,7,10H2,1-3H3
• InChIKey: RZLBIVFYTCNZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5997574
• LogD (pH = 7.4): 3.4606004
• Log P: 3.4924672
• 摩尔折射率: 94.6659 cm^3
• 极化性: 35.20068 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.17
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4