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

• ChemBase编号: 597156
• 分子式: C15H19F3N4O2
• 平均质量: 344.3321696
• 单一同位素质量: 344.14601053
• SMILES: C1(C(=O)N2CCc3n(c(nn3)C3OCCC3)CC2)(C(F)(F)F)CC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)N1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C15H19F3N4O2/c16-15(17,18)14(4-5-14)13(23)21-6-3-11-19-20-12(22(11)8-7-21)10-2-1-9-24-10/h10H,1-9H2
• InChIKey: LVCFTLSYRUTLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-yl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(oxolan-2-yl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(tetrahydrofuran-2-yl)-7-{[1-(trifluoromethyl)cyclopropyl]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): 0.69184077
• LogD (pH = 7.4): 0.69187963
• Log P: 0.6918801
• 摩尔折射率: 80.0101 cm^3
• 极化性: 29.42402 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: -0.48
• LOG S: -2.61
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2