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

• ChemBase编号: 721119
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C15H19N3OS/c1-11-13(12-7-4-3-5-8-12)17-18-14(11)15(19)16-9-6-10-20-2/h3-5,7-8H,6,9-10H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: SEOJIMSMTCRAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.82629
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8264606
• LogD (pH = 7.4): 2.8263218
• Log P: 2.8264806
• 摩尔折射率: 85.2407 cm^3
• 极化性: 33.125813 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 1.92
• LOG S: -2.95
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6