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

• ChemBase编号: 462836
• 分子式: C24H25N5O2S
• 平均质量: 447.5526
• 单一同位素质量: 447.17289607
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1cc3c(cc1)cccc3)CC2)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H25N5O2S/c30-32(31,22-8-2-1-3-9-22)25-17-24-27-26-23-12-13-28(14-15-29(23)24)18-19-10-11-20-6-4-5-7-21(20)16-19/h1-11,16,25H,12-15,17-18H2
• InChIKey: JXIAJRBUQJQGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(naphthalen-2-ylmethyl)-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-(naphthalen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzenesulfonamide
• 别名: N-{[7-(2-naphthylmethyl)-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: 10.164225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08746781
• LogD (pH = 7.4): 1.8493488
• Log P: 2.5393474
• 摩尔折射率: 126.7828 cm^3
• 极化性: 49.91047 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: 2.31
• LOG S: -4.43
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5