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

• ChemBase编号: 370153
• 分子式: C22H22F3N5O
• 平均质量: 429.4381896
• 单一同位素质量: 429.17764501
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(F)(F)F)cc1)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N5O/c23-22(24,25)18-8-6-16(7-9-18)15-29-11-10-19-27-28-20(30(19)13-12-29)14-26-21(31)17-4-2-1-3-5-17/h1-9H,10-15H2,(H,26,31)
• InChIKey: WGOGLFAOMOWUBW-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]benzamide
• 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]benzamide
• 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)benzamide

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18056084
• LogD (pH = 7.4): 1.947543
• Log P: 2.6723287
• 摩尔折射率: 113.2268 cm^3
• 极化性: 41.00811 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5