2-hydroxy-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 680505
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: C(=O)(c1c(nc(C(F)(F)F)cc1)O)N(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccc(nc1O)C(F)(F)F)Cc1cccnc1)CO
• InChI: InChI=1S/C17H18F3N3O3/c1-2-12(10-24)23(9-11-4-3-7-21-8-11)16(26)13-5-6-14(17(18,19)20)22-15(13)25/h3-8,12,24H,2,9-10H2,1H3,(H,22,25)
• InChIKey: VBVUDNNDQFSAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 9.635878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9416704
• LogD (pH = 7.4): 3.0104654
• Log P: 3.013953
• 摩尔折射率: 88.3598 cm^3
• 极化性: 32.622776 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.23
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6