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

• ChemBase编号: 375857
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: S(=O)(=O)(N(CCn1c(c2c(cc(n3nccc3)cc2)C)ncc1)C)C
• Canonical SMILES: Cc1cc(ccc1c1nccn1CCN(S(=O)(=O)C)C)n1cccn1
• InChI: InChI=1S/C17H21N5O2S/c1-14-13-15(22-9-4-7-19-22)5-6-16(14)17-18-8-10-21(17)12-11-20(2)25(3,23)24/h4-10,13H,11-12H2,1-3H3
• InChIKey: ONQBZRQDLNQRNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7863502
• LogD (pH = 7.4): 1.4154485
• Log P: 1.4430397
• 摩尔折射率: 108.3053 cm^3
• 极化性: 38.917137 Å^3
• 极化表面积: 73.02 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: 0
• Log P: 1.78
• LOG S: -3.34
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5