N-methyl-N-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}methanesulfonamide

• ChemBase编号: 353868
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(c2c(ncn2CCN(S(=O)(=O)C)C)c2ccccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1n(CCN(S(=O)(=O)C)C)cnc1c1ccccc1
• InChI: InChI=1S/C17H21N5O2S/c1-13-11-15(20-19-13)17-16(14-7-5-4-6-8-14)18-12-22(17)10-9-21(2)25(3,23)24/h4-8,11-12H,9-10H2,1-3H3,(H,19,20)
• InChIKey: QDQUAZGXCXBJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{2-[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]ethyl}methanesulfonamide
• 别名: N-methyl-N-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.781587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64756167
• LogD (pH = 7.4): 0.7729687
• Log P: 0.77488697
• 摩尔折射率: 97.7351 cm^3
• 极化性: 40.277885 Å^3
• 极化表面积: 83.88 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: 3.35
• LOG S: -4.68
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5