N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 735472
• 分子式: C13H14F3N5O
• 平均质量: 313.2783696
• 单一同位素质量: 313.11504475
• SMILES: C(c1nc(nc(c1)C)CNC(=O)CCn1nccc1)(F)(F)F
• Canonical SMILES: O=C(CCn1cccn1)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O/c1-9-7-10(13(14,15)16)20-11(19-9)8-17-12(22)3-6-21-5-2-4-18-21/h2,4-5,7H,3,6,8H2,1H3,(H,17,22)
• InChIKey: FRHSXBMDXSYSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(pyrazol-1-yl)propanamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.235455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2063293
• LogD (pH = 7.4): 1.2064121
• Log P: 1.2064719
• 摩尔折射率: 83.4451 cm^3
• 极化性: 26.56234 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -4.02
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5