1-methyl-N-[2-(propylsulfanyl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 607027
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c1(c2cc(n(n2)C)C(=O)NCCSCCC)c(nn(c1C)C)C
• Canonical SMILES: CCCSCCNC(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H25N5OS/c1-6-8-23-9-7-17-16(22)14-10-13(19-21(14)5)15-11(2)18-20(4)12(15)3/h10H,6-9H2,1-5H3,(H,17,22)
• InChIKey: PPZAGTYUOQIEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(propylsulfanyl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(propylsulfanyl)ethyl]-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-[2-(propylthio)ethyl]-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.642093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7541857
• LogD (pH = 7.4): 1.7551992
• Log P: 1.7552121
• 摩尔折射率: 118.6705 cm^3
• 极化性: 37.056026 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.94
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7