5-methyl-1-propyl-N-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 435787
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1c(cc(c(c1)F)F)F
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cc(F)c(cc1F)F
• InChI: InChI=1S/C15H16F3N3O/c1-3-4-21-9(2)11(8-20-21)15(22)19-7-10-5-13(17)14(18)6-12(10)16/h5-6,8H,3-4,7H2,1-2H3,(H,19,22)
• InChIKey: PRCIHDHLPDAPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-[(2,4,5-trifluorophenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-[(2,4,5-trifluorophenyl)methyl]pyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-(2,4,5-trifluorobenzyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6196375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7068484
• LogD (pH = 7.4): 2.706892
• Log P: 2.7068927
• 摩尔折射率: 88.6206 cm^3
• 极化性: 27.819048 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.04
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5