N-[2-(7-{[4-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide

• ChemBase编号: 372767
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(CC2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N5O2/c22-21(23,24)16-5-3-15(4-6-16)14-28-10-8-19-27-26-18(29(19)12-11-28)7-9-25-20(30)17-2-1-13-31-17/h3-6,17H,1-2,7-14H2,(H,25,30)
• InChIKey: NSJFVYOINIWPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(7-{[4-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]oxolane-2-carboxamide
• 别名: N-(2-{7-[4-(trifluoromethyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.886322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9976437
• LogD (pH = 7.4): 0.76988256
• Log P: 1.4987992
• 摩尔折射率: 110.9954 cm^3
• 极化性: 40.89381 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -3.99
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6