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

• ChemBase编号: 358971
• 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(Cc1cc(c(cc1)OC)C)CC2)c1ccccc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H27N5O3S/c1-17-14-18(8-9-20(17)30-2)16-26-11-10-21-24-25-22(27(21)13-12-26)15-23-31(28,29)19-6-4-3-5-7-19/h3-9,14,23H,10-13,15-16H2,1-2H3
• InChIKey: YOYNIYFGSBSCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxy-3-methylphenyl)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-methoxy-3-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• 别名: N-{[7-(4-methoxy-3-methylbenzyl)-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: 10.164212
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54457575
• LogD (pH = 7.4): 1.2170936
• Log P: 1.9056208
• 摩尔折射率: 121.837 cm^3
• 极化性: 46.702286 Å^3
• 极化表面积: 89.35 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: 8
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.74
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5