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

• ChemBase编号: 418682
• 分子式: C21H24F3N5O3
• 平均质量: 451.4421696
• 单一同位素质量: 451.18312431
• SMILES: n12c(nnc1CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N5O3/c22-21(23,24)16-3-1-2-14(10-16)11-19(30)28-6-4-17-26-27-18(29(17)8-7-28)12-25-20(31)15-5-9-32-13-15/h1-3,10,15H,4-9,11-13H2,(H,25,31)
• InChIKey: MLSNZUSZFVYCHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28720397
• LogD (pH = 7.4): 0.2872582
• Log P: 0.28725994
• 摩尔折射率: 110.9325 cm^3
• 极化性: 40.835648 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.42
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5