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

• ChemBase编号: 519943
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(Sc2c(NC(=O)Cc3cnccc3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)Cc1cccnc1
• InChI: InChI=1S/C18H18N4OS/c1-12-18(13(2)22-21-12)24-16-8-4-3-7-15(16)20-17(23)10-14-6-5-9-19-11-14/h3-9,11H,10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: XGWLNKHGZALRRY-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-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(pyridin-3-yl)acetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.823456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5691931
• LogD (pH = 7.4): 2.650324
• Log P: 2.6514885
• 摩尔折射率: 99.5987 cm^3
• 极化性: 36.87067 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.15
• LOG S: -2.2
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5