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

• ChemBase编号: 678832
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-3-7-22-11(2)14(10-21-22)15(23)20-9-12-5-4-6-13(8-12)24-16(17,18)19/h4-6,8,10H,3,7,9H2,1-2H3,(H,20,23)
• InChIKey: DTTMFSOSZOVHRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.717769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7098541
• LogD (pH = 7.4): 3.7098978
• Log P: 3.7098987
• 摩尔折射率: 91.0417 cm^3
• 极化性: 30.485567 Å^3
• 极化表面积: 56.15 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: 3.79
• LOG S: -4.93
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7