3-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 708386
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C16H20N6O2/c1-10-6-7-13(21(10)3)16-18-17-14(23-16)9-22-8-4-5-12(22)15-11(2)19-24-20-15/h6-7,12H,4-5,8-9H2,1-3H3
• InChIKey: MGBSCPUZRIZPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.023344975
• LogD (pH = 7.4): 0.5457829
• Log P: 0.56105584
• 摩尔折射率: 100.9764 cm^3
• 极化性: 33.461285 Å^3
• 极化表面积: 86.01 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: 7
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.33
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 4