7-[5-(oxolan-2-yl)thiophene-2-carbonyl]-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 429371
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n12c(nnc1CCN(C(=O)c1sc(cc1)C1OCCC1)CC2)C(C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)17-20-19-16-7-8-21(9-10-22(16)17)18(23)15-6-5-14(25-15)13-4-3-11-24-13/h5-6,12-13H,3-4,7-11H2,1-2H3
• InChIKey: RSUZZYPRELFPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(oxolan-2-yl)thiophene-2-carbonyl]-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-isopropyl-7-[5-(oxolan-2-yl)thiophene-2-carbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-isopropyl-7-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.031924
• LogD (pH = 7.4): 2.0323634
• Log P: 2.032369
• 摩尔折射率: 98.7619 cm^3
• 极化性: 36.819447 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.52
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3