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

• ChemBase编号: 440801
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)Cc1ccc(cc1)OCC)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H27N5O3S/c1-2-30-19-10-8-18(9-11-19)17-26-13-12-21-24-25-22(27(21)15-14-26)16-23-31(28,29)20-6-4-3-5-7-20/h3-11,23H,2,12-17H2,1H3
• InChIKey: HLXHBJLPTOFUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-ethoxyphenyl)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-[(4-ethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• 别名: N-{[7-(4-ethoxybenzyl)-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: 10.164463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7338088
• LogD (pH = 7.4): 1.0316249
• Log P: 1.7490075
• 摩尔折射率: 121.5444 cm^3
• 极化性: 46.777157 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.54
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5