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

• ChemBase编号: 337387
• 分子式: C21H25N5O2S2
• 平均质量: 443.5855
• 单一同位素质量: 443.14496707
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)Cc1ccc(SC)cc1)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H25N5O2S2/c1-29-18-9-7-17(8-10-18)16-25-12-11-20-23-24-21(26(20)14-13-25)15-22-30(27,28)19-5-3-2-4-6-19/h2-10,22H,11-16H2,1H3
• InChIKey: YRWKGCDYRXXRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(methylsulfanyl)phenyl]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-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]benzenesulfonamide
• 别名: N-({7-[4-(methylthio)benzyl]-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: 10.16431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2853351
• LogD (pH = 7.4): 1.4779432
• Log P: 2.178088
• 摩尔折射率: 123.0915 cm^3
• 极化性: 47.294697 Å^3
• 极化表面积: 80.12 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: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.86
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5