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

• ChemBase编号: 431270
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)CC=C(C)C)c1ccccc1
• Canonical SMILES: CC(=CCN1CCc2n(CC1)c(nn2)CNS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C18H25N5O2S/c1-15(2)8-10-22-11-9-17-20-21-18(23(17)13-12-22)14-19-26(24,25)16-6-4-3-5-7-16/h3-8,19H,9-14H2,1-2H3
• InChIKey: NCCFRUJGGINEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzenesulfonamide
• 别名: N-{[7-(3-methyl-2-buten-1-yl)-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: 10.162898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0209323
• LogD (pH = 7.4): 0.69138396
• Log P: 1.1866437
• 摩尔折射率: 104.8382 cm^3
• 极化性: 39.949978 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: 1.09
• LOG S: -3.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5