2-[5-(1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 546246
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2oc(nn2)C(C)C)CCC1
• Canonical SMILES: CC(c1nnc(o1)CN1CCCC1c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H20N6O2/c1-11(2)16-21-20-14(24-16)10-23-9-5-7-13(23)17-19-15(22-25-17)12-6-3-4-8-18-12/h3-4,6,8,11,13H,5,7,9-10H2,1-2H3
• InChIKey: QMHQBFHOZBMHFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7549318
• LogD (pH = 7.4): 2.146609
• Log P: 2.1547961
• 摩尔折射率: 103.2196 cm^3
• 极化性: 35.01174 Å^3
• 极化表面积: 93.97 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: 8
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.19
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5