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

• ChemBase编号: 335215
• 分子式: C22H25N5O4S
• 平均质量: 455.53
• 单一同位素质量: 455.16272531
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)Cc1ccc(C(=O)OC)cc1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H25N5O4S/c1-31-22(28)18-9-7-17(8-10-18)16-26-12-11-20-24-25-21(27(20)14-13-26)15-23-32(29,30)19-5-3-2-4-6-19/h2-10,23H,11-16H2,1H3
• InChIKey: WCYQARRAGVSACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(benzenesulfonamidomethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(benzenesulfonamidomethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}benzoate
• 别名: methyl 4-[(3-{[(phenylsulfonyl)amino]methyl}-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 10.164378
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9187374
• LogD (pH = 7.4): 0.84553295
• Log P: 1.5533477
• 摩尔折射率: 122.3579 cm^3
• 极化性: 46.862274 Å^3
• 极化表面积: 106.42 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: 9
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.66
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6