N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 434626
• 分子式: C17H14F3N5O2
• 平均质量: 377.3205696
• 单一同位素质量: 377.10995937
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N5O2/c1-10-4-5-12(9-22-10)27-16-11(3-2-6-21-16)8-23-15(26)13-7-14(25-24-13)17(18,19)20/h2-7,9H,8H2,1H3,(H,23,26)(H,24,25)
• InChIKey: KGMHNCQNXYSYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.364347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9131253
• LogD (pH = 7.4): 2.0050106
• Log P: 2.0506892
• 摩尔折射率: 90.6443 cm^3
• 极化性: 32.94525 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.27
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5