2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-N-methylethane-1-sulfonamide

• ChemBase编号: 757878
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1(nc(cc1C)C)c1cc(c2n(CCS(=O)(=O)NC)ccn2)ccc1
• Canonical SMILES: CNS(=O)(=O)CCn1ccnc1c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H21N5O2S/c1-13-11-14(2)22(20-13)16-6-4-5-15(12-16)17-19-7-8-21(17)9-10-25(23,24)18-3/h4-8,11-12,18H,9-10H2,1-3H3
• InChIKey: GGJVVYLSMSPEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-{2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]imidazol-1-yl}-N-methylethanesulfonamide
• 别名: 2-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.384225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6117131
• LogD (pH = 7.4): 1.1692457
• Log P: 1.189063
• 摩尔折射率: 108.2324 cm^3
• 极化性: 38.839993 Å^3
• 极化表面积: 81.81 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.07
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5