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

• ChemBase编号: 855638
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1c(onc1C(C)C)C1N(Cc2oc(Sc3n(cnn3)C)cc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C17H22N6O2S/c1-11(2)15-19-16(25-21-15)13-5-4-8-23(13)9-12-6-7-14(24-12)26-17-20-18-10-22(17)3/h6-7,10-11,13H,4-5,8-9H2,1-3H3
• InChIKey: HKTOZJFPOVYIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2-pyrrolidinyl]-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): 2.0891864
• LogD (pH = 7.4): 2.841942
• Log P: 2.8685665
• 摩尔折射率: 102.1378 cm^3
• 极化性: 37.76437 Å^3
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.37
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 6