5-methyl-1-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 382909
• 分子式: C15H17F3N4O
• 平均质量: 326.3168896
• 单一同位素质量: 326.13544584
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C15H17F3N4O/c1-3-8-22-10(2)11(9-20-22)14(23)21-13(15(16,17)18)12-6-4-5-7-19-12/h4-7,9,13H,3,8H2,1-2H3,(H,21,23)
• InChIKey: BKSSDSPQPLOUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.975962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3013017
• LogD (pH = 7.4): 2.2994614
• Log P: 2.309639
• 摩尔折射率: 90.4877 cm^3
• 极化性: 28.91489 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.51
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6