3-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 725733
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)N(Cc2ccc(SC)cc2)CCC)[nH]nc(c1)C
• Canonical SMILES: CCCN(C(=O)c1[nH]nc(c1)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H21N3OS/c1-4-9-19(16(20)15-10-12(2)17-18-15)11-13-5-7-14(21-3)8-6-13/h5-8,10H,4,9,11H2,1-3H3,(H,17,18)
• InChIKey: CUAHXWGWQKKENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propyl-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[4-(methylthio)benzyl]-N-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8426285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8586316
• LogD (pH = 7.4): 2.857286
• Log P: 2.8588142
• 摩尔折射率: 89.7303 cm^3
• 极化性: 33.57706 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.33
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6