3-(3-methoxyphenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 832790
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C20H21N3O2S/c1-23(13-14-6-4-9-17(10-14)26-3)20(24)18-12-21-22-19(18)15-7-5-8-16(11-15)25-2/h4-12H,13H2,1-3H3,(H,21,22)
• InChIKey: CJUVKCROAWIJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-[3-(methylthio)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.615539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.80349
• LogD (pH = 7.4): 3.8032544
• Log P: 3.8035169
• 摩尔折射率: 107.2161 cm^3
• 极化性: 41.61246 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6