N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 431073
• 分子式: C16H18F3N3OS
• 平均质量: 357.3938296
• 单一同位素质量: 357.11226787
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3OS/c1-11-4-6-12(7-5-11)24-9-3-8-22(2)15(23)13-10-14(21-20-13)16(17,18)19/h4-7,10H,3,8-9H2,1-2H3,(H,20,21)
• InChIKey: AIDQNHHEAGCHQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.343504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.658056
• LogD (pH = 7.4): 3.6130276
• Log P: 3.6586633
• 摩尔折射率: 90.9001 cm^3
• 极化性: 32.85016 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.43
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7