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

• ChemBase编号: 724746
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1cccc(c1)SC)C
• InChI: InChI=1S/C17H23N3OS/c1-5-9-20-13(2)16(11-18-20)17(21)19(3)12-14-7-6-8-15(10-14)22-4/h6-8,10-11H,5,9,12H2,1-4H3
• InChIKey: LENIFCFWTJZQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1306362
• LogD (pH = 7.4): 3.1306796
• Log P: 3.1306803
• 摩尔折射率: 105.627 cm^3
• 极化性: 35.338314 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6