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

• ChemBase编号: 407980
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-2-3-11-8-13(21-20-11)14(22)19-9-10-4-6-12(7-5-10)23-15(16,17)18/h4-8H,2-3,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: TVCPHDUSMVXWPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.793443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7036593
• LogD (pH = 7.4): 3.7020962
• Log P: 3.7038066
• 摩尔折射率: 75.1003 cm^3
• 极化性: 28.748417 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.99
• LOG S: -4.14
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7