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

• ChemBase编号: 396970
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1c(cc(cc1)C)C)CC2)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H27N5O2S/c1-17-8-9-19(18(2)14-17)16-26-11-10-21-24-25-22(27(21)13-12-26)15-23-30(28,29)20-6-4-3-5-7-20/h3-9,14,23H,10-13,15-16H2,1-2H3
• InChIKey: QAGQKBTYPOFTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• 别名: N-{[7-(2,4-dimethylbenzyl)-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: 10.164609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07624397
• LogD (pH = 7.4): 1.84343
• Log P: 2.5767136
• 摩尔折射率: 120.415 cm^3
• 极化性: 45.937344 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: 2.09
• LOG S: -4.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5