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

• ChemBase编号: 497227
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c2cc(n(n2)C)C(=O)NCCSc2ccccc2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCCSc1ccccc1)C)C
• InChI: InChI=1S/C19H23N5OS/c1-13-18(14(2)23(3)21-13)16-12-17(24(4)22-16)19(25)20-10-11-26-15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3,(H,20,25)
• InChIKey: YSVPSZQFAFLTBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.641924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3565168
• LogD (pH = 7.4): 2.35753
• Log P: 2.3575432
• 摩尔折射率: 129.2739 cm^3
• 极化性: 41.110847 Å^3
• 极化表面积: 64.74 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: 2.07
• LOG S: -3.66
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6