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

• ChemBase编号: 818929
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: C(c1cc(Oc2c(CNC(=O)CCc3c[nH]nc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CCc1c[nH]nc1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c20-19(21,22)15-4-1-5-16(9-15)28-18-14(3-2-8-23-18)12-24-17(27)7-6-13-10-25-26-11-13/h1-5,8-11H,6-7,12H2,(H,24,27)(H,25,26)
• InChIKey: PEGHNBJSQLTOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-4-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(1H-pyrazol-4-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• 别名: 3-(1H-pyrazol-4-yl)-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.3783865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.255666
• LogD (pH = 7.4): 3.255871
• Log P: 3.2558742
• 摩尔折射率: 97.3566 cm^3
• 极化性: 35.838104 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -5.22
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7