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

• ChemBase编号: 415458
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(nc(c(c1C)CC(=O)NCCSc1n(ccn1)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCSc1nccn1C
• InChI: InChI=1S/C19H23N5OS/c1-14-17(15(2)24(22-14)16-7-5-4-6-8-16)13-18(25)20-10-12-26-19-21-9-11-23(19)3/h4-9,11H,10,12-13H2,1-3H3,(H,20,25)
• InChIKey: CEFUDBPWCFDDGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2256439
• LogD (pH = 7.4): 2.4012883
• Log P: 2.4041862
• 摩尔折射率: 106.5633 cm^3
• 极化性: 40.73615 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.05
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7