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

• ChemBase编号: 380510
• 分子式: C21H22F3N5O2S
• 平均质量: 465.4918896
• 单一同位素质量: 465.14463063
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N5O2S/c22-21(23,24)17-6-4-5-16(13-17)15-28-10-9-19-26-27-20(29(19)12-11-28)14-25-32(30,31)18-7-2-1-3-8-18/h1-8,13,25H,9-12,14-15H2
• InChIKey: UWKSMUGEDUZQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.163217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14553319
• LogD (pH = 7.4): 1.8770773
• Log P: 2.427719
• 摩尔折射率: 116.3063 cm^3
• 极化性: 43.51312 Å^3
• 极化表面积: 80.12 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.6
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5