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

• ChemBase编号: 791606
• 分子式: C17H13F3N4O2
• 平均质量: 362.3059296
• 单一同位素质量: 362.09906034
• SMILES: c1(n[nH]cc1)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(c1n[nH]cc1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O2/c18-17(19,20)12-4-1-5-13(9-12)26-16-11(3-2-7-21-16)10-22-15(25)14-6-8-23-24-14/h1-9H,10H2,(H,22,25)(H,23,24)
• InChIKey: DTPUTVAYAZPVLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.423663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2168717
• LogD (pH = 7.4): 3.2129269
• Log P: 3.2169905
• 摩尔折射率: 88.3322 cm^3
• 极化性: 32.01711 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: 0.68
• LOG S: -2.42
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5