3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 446185
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(noc1C(C)C)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCc2n(CC1)c(nn2)CCc1ccccc1)C
• InChI: InChI=1S/C19H24N6O/c1-14(2)18-20-19(23-26-18)24-11-10-17-22-21-16(25(17)13-12-24)9-8-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
• InChIKey: JSYFXDRQAZRLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-isopropyl-3-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1,2,4-oxadiazole
• 别名: 7-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2124162
• LogD (pH = 7.4): 3.2145164
• Log P: 3.2145433
• 摩尔折射率: 103.1921 cm^3
• 极化性: 37.16162 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.14
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5