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

• ChemBase编号: 446338
• 分子式: C23H24F3N5O2
• 平均质量: 459.4641696
• 单一同位素质量: 459.18820969
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(F)(F)F)cc1)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N5O2/c24-23(25,26)18-8-6-17(7-9-18)15-30-11-10-20-28-29-21(31(20)13-12-30)14-27-22(32)16-33-19-4-2-1-3-5-19/h1-9H,10-16H2,(H,27,32)
• InChIKey: JKJZLBFFCOSMRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.565077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15671021
• LogD (pH = 7.4): 1.6102678
• Log P: 2.335058
• 摩尔折射率: 118.5184 cm^3
• 极化性: 43.76741 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.42
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7