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

• ChemBase编号: 334709
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(F)(F)F)cc1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O2/c21-20(22,23)16-3-1-14(2-4-16)12-27-7-5-17-25-26-18(28(17)9-8-27)11-24-19(29)15-6-10-30-13-15/h1-4,15H,5-13H2,(H,24,29)
• InChIKey: DSDKNJQIJRGLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(trifluoromethyl)phenyl]methyl}-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-{[4-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
• 别名: N-({7-[4-(trifluoromethyl)benzyl]-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: 13.124827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5412699
• LogD (pH = 7.4): 0.22571106
• Log P: 0.9504989
• 摩尔折射率: 106.552 cm^3
• 极化性: 39.074596 Å^3
• 极化表面积: 72.28 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: 0.41
• LOG S: -3.35
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5