N-methyl-4-{1-[2-(pyrazin-2-yl)ethyl]-1H-imidazol-2-yl}benzene-1-sulfonamide

• ChemBase编号: 428631
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: S(=O)(=O)(c1ccc(c2n(ccn2)CCc2nccnc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1CCc1cnccn1
• InChI: InChI=1S/C16H17N5O2S/c1-17-24(22,23)15-4-2-13(3-5-15)16-20-9-11-21(16)10-6-14-12-18-7-8-19-14/h2-5,7-9,11-12,17H,6,10H2,1H3
• InChIKey: BYXDLWWBZBVGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{1-[2-(pyrazin-2-yl)ethyl]-1H-imidazol-2-yl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{1-[2-(pyrazin-2-yl)ethyl]imidazol-2-yl}benzenesulfonamide
• 别名: N-methyl-4-[1-(2-pyrazin-2-ylethyl)-1H-imidazol-2-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0036687648
• LogD (pH = 7.4): 0.5223188
• Log P: 0.5405418
• 摩尔折射率: 100.5417 cm^3
• 极化性: 35.85863 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.05
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5