3-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 842258
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2/c1-11-8-15(25-24-11)16(26)23-10-12-4-3-7-22-17(12)27-14-6-2-5-13(9-14)18(19,20)21/h2-9H,10H2,1H3,(H,23,26)(H,24,25)
• InChIKey: KNCBTHONZNFGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.871952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8822584
• LogD (pH = 7.4): 2.8810816
• Log P: 2.8825114
• 摩尔折射率: 93.1732 cm^3
• 极化性: 33.755116 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.92
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5