3-fluoro-N-[(7-{[3-(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: 455418
• 分子式: C22H21F4N5O
• 平均质量: 447.4286528
• 单一同位素质量: 447.1682232
• SMILES: n12c(nnc1CCN(Cc1cc(C(F)(F)F)ccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F4N5O/c23-18-6-2-4-16(12-18)21(32)27-13-20-29-28-19-7-8-30(9-10-31(19)20)14-15-3-1-5-17(11-15)22(24,25)26/h1-6,11-12H,7-10,13-14H2,(H,27,32)
• InChIKey: GEZCZMFHEKUGAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(7-{[3-(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: 3-fluoro-N-[(7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzamide
• 别名: 3-fluoro-N-({7-[3-(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: 14.168791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53269196
• LogD (pH = 7.4): 2.2649107
• Log P: 2.8150306
• 摩尔折射率: 113.4432 cm^3
• 极化性: 40.7867 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: 2.51
• LOG S: -5.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5