4-chloro-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 688086
• 分子式: C16H16ClN5OS
• 平均质量: 361.84914
• 单一同位素质量: 361.07640884
• SMILES: c1(c(cn(n1)C)Cl)C(=O)Nc1c(Sc2c([nH]nc2C)C)cccc1
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H16ClN5OS/c1-9-15(10(2)20-19-9)24-13-7-5-4-6-12(13)18-16(23)14-11(17)8-22(3)21-14/h4-8H,1-3H3,(H,18,23)(H,19,20)
• InChIKey: HEPNYIZNYQKRFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3054836
• LogD (pH = 7.4): 3.3066318
• Log P: 3.3067505
• 摩尔折射率: 111.0404 cm^3
• 极化性: 36.435055 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4