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

• ChemBase编号: 566384
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1C(c2nc(no2)C(C)C)CCC1)C
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1cc(n(c1C)n1cnnc1)C)C
• InChI: InChI=1S/C18H25N7O/c1-12(2)17-21-18(26-22-17)16-6-5-7-23(16)9-15-8-13(3)25(14(15)4)24-10-19-20-11-24/h8,10-12,16H,5-7,9H2,1-4H3
• InChIKey: AWOXPNFCTTWFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}pyrrolidin-2-yl)-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)-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): -0.17267029
• LogD (pH = 7.4): 1.2145226
• Log P: 1.3697449
• 摩尔折射率: 105.7771 cm^3
• 极化性: 37.246243 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.36
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 5