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

• ChemBase编号: 721437
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: S(=O)(=O)(c1ccc(c2n(Cc3cn(nc3)CC)ccn2)cc1)NC
• Canonical SMILES: CCn1ncc(c1)Cn1ccnc1c1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C16H19N5O2S/c1-3-21-12-13(10-19-21)11-20-9-8-18-16(20)14-4-6-15(7-5-14)24(22,23)17-2/h4-10,12,17H,3,11H2,1-2H3
• InChIKey: NQKCHBBUESXLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{1-[(1-ethylpyrazol-4-yl)methyl]imidazol-2-yl}-N-methylbenzenesulfonamide
• 别名: 4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.051408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9164154
• LogD (pH = 7.4): 1.4251175
• Log P: 1.4420701
• 摩尔折射率: 114.3303 cm^3
• 极化性: 36.295734 Å^3
• 极化表面积: 81.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.54
• 极化表面积: 81.81 Å^2