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

• ChemBase编号: 725306
• 分子式: C18H16F3N5O2
• 平均质量: 391.3471496
• 单一同位素质量: 391.12560944
• SMILES: n1(C(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)C)ncnc1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O2/c1-12(26-11-22-10-25-26)16(27)24-9-13-4-3-7-23-17(13)28-15-6-2-5-14(8-15)18(19,20)21/h2-8,10-12H,9H2,1H3,(H,24,27)
• InChIKey: BQYSVZQDQZEUIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6572042
• LogD (pH = 7.4): 2.6574497
• Log P: 2.6574612
• 摩尔折射率: 106.4166 cm^3
• 极化性: 35.026093 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.56
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6