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

• ChemBase编号: 354781
• 分子式: C22H20F3N5O2
• 平均质量: 443.4217096
• 单一同位素质量: 443.15690957
• SMILES: n12c(nnc1CCN(C(=O)c1cc(C(F)(F)F)ccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H20F3N5O2/c23-22(24,25)17-8-4-7-16(13-17)21(32)29-10-9-18-27-28-19(30(18)12-11-29)14-26-20(31)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,26,31)
• InChIKey: IXBUEXBDGPYZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(trifluoromethyl)benzoyl]-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-[3-(trifluoromethyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: N-({7-[3-(trifluoromethyl)benzoyl]-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: 14.807564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0288682
• LogD (pH = 7.4): 2.0289237
• Log P: 2.0289245
• 摩尔折射率: 113.5559 cm^3
• 极化性: 40.733807 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -6.59
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4