N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 396655
• 分子式: C17H13F3N4O2
• 平均质量: 362.3059296
• 单一同位素质量: 362.09906034
• SMILES: c1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O2/c18-17(19,20)13-4-1-5-14(7-13)26-16-11(3-2-6-21-16)8-22-15(25)12-9-23-24-10-12/h1-7,9-10H,8H2,(H,22,25)(H,23,24)
• InChIKey: OGJOXFCQJALAOV-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-4-carboxamide
• IUPAC传统名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.009549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8309224
• LogD (pH = 7.4): 2.8206756
• Log P: 2.83114
• 摩尔折射率: 88.7042 cm^3
• 极化性: 32.013412 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: 3.28
• LOG S: -5.59
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5