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

• ChemBase编号: 727341
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(Sc2c(NC(=O)CN3CCCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)CN1CCCC1
• InChI: InChI=1S/C17H22N4OS/c1-12-17(13(2)20-19-12)23-15-8-4-3-7-14(15)18-16(22)11-21-9-5-6-10-21/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: FWDHHHNKHXVNAT-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-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.453984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.96130824
• LogD (pH = 7.4): 2.223441
• Log P: 2.332117
• 摩尔折射率: 98.0037 cm^3
• 极化性: 36.341763 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.08
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5