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

• ChemBase编号: 864094
• 分子式: C18H16F3N5O2
• 平均质量: 391.3471496
• 单一同位素质量: 391.12560944
• SMILES: C(c1cc(Oc2c(CNC(=O)CCn3ncnc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CCn1cncn1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O2/c19-18(20,21)14-4-1-5-15(9-14)28-17-13(3-2-7-23-17)10-24-16(27)6-8-26-12-22-11-25-26/h1-5,7,9,11-12H,6,8,10H2,(H,24,27)
• InChIKey: PUYXKIBVZUYJCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3254013
• LogD (pH = 7.4): 2.3257053
• Log P: 2.3257096
• 摩尔折射率: 106.6221 cm^3
• 极化性: 35.026535 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.284053

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.75
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7