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

• ChemBase编号: 316740
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1nnc(o1)c1ccc(n1C)C)C
• InChI: InChI=1S/C18H24N6O2/c1-11(2)16-19-17(26-22-16)14-6-5-9-24(14)10-15-20-21-18(25-15)13-8-7-12(3)23(13)4/h7-8,11,14H,5-6,9-10H2,1-4H3
• InChIKey: IQQAGHUKZZWKNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8551635
• LogD (pH = 7.4): 2.2836704
• Log P: 2.2930908
• 摩尔折射率: 110.3054 cm^3
• 极化性: 37.12499 Å^3
• 极化表面积: 86.01 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: 7
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.33
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 5