5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 828310
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N5O/c1-4-7-24-11(3)12(9-21-24)15(25)20-6-5-14-22-10(2)8-13(23-14)16(17,18)19/h8-9H,4-7H2,1-3H3,(H,20,25)
• InChIKey: CLUNHKQXGLEQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.764988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2513335
• LogD (pH = 7.4): 2.251395
• Log P: 2.251396
• 摩尔折射率: 99.039 cm^3
• 极化性: 31.647871 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.69
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7