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

• ChemBase编号: 771529
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H19F3N4O2/c1-12(2)16-10-17(27-26-16)18(28)25-11-13-5-4-8-24-19(13)29-15-7-3-6-14(9-15)20(21,22)23/h3-10,12H,11H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: JJPAMUPDJUCGEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.747062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.12584
• LogD (pH = 7.4): 4.1241302
• Log P: 4.1260333
• 摩尔折射率: 102.3746 cm^3
• 极化性: 37.38919 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.87
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6