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

• ChemBase编号: 409480
• 分子式: C20H20F3N5O2S
• 平均质量: 451.4653096
• 单一同位素质量: 451.12898057
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1c(c(ccc1F)F)F)CC2)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1CN1CCn2c(CC1)nnc2CNS(=O)(=O)c1ccccc1)F)F
• InChI: InChI=1S/C20H20F3N5O2S/c21-16-6-7-17(22)20(23)15(16)13-27-9-8-18-25-26-19(28(18)11-10-27)12-24-31(29,30)14-4-2-1-3-5-14/h1-7,24H,8-13H2
• InChIKey: TUBHDFAYRGGOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,3,6-trifluorophenyl)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-[(2,3,6-trifluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• 别名: N-{[7-(2,3,6-trifluorobenzyl)-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: 10.162469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10067285
• LogD (pH = 7.4): 1.5702952
• Log P: 1.9779766
• 摩尔折射率: 110.9818 cm^3
• 极化性: 41.60348 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: 7
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.85
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5