N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1H-imidazol-4-yl)acetamide

• ChemBase编号: 771045
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(Sc2c(NC(=O)Cc3nc[nH]c3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)Cc1nc[nH]c1
• InChI: InChI=1S/C16H17N5OS/c1-10-16(11(2)21-20-10)23-14-6-4-3-5-13(14)19-15(22)7-12-8-17-9-18-12/h3-6,8-9H,7H2,1-2H3,(H,17,18)(H,19,22)(H,20,21)
• InChIKey: SGFSJBISMRYNJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1H-imidazol-4-yl)acetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1H-imidazol-4-yl)acetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(1H-imidazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.567757
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4185036
• LogD (pH = 7.4): 2.099741
• Log P: 2.1365414
• 摩尔折射率: 94.3384 cm^3
• 极化性: 34.590946 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.85
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5