N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 779965
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC(c1ccc(cc1)C(F)(F)F)O)C
• InChI: InChI=1S/C17H20F3N3O2/c1-3-8-23-10-14(11(2)22-23)16(25)21-9-15(24)12-4-6-13(7-5-12)17(18,19)20/h4-7,10,15,24H,3,8-9H2,1-2H3,(H,21,25)
• InChIKey: PZWPUONZMCTZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.49
• LOG S: -3.92
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.4579737
• LogD (pH = 7.4): 2.4581072
• Log P: 2.4581094
• 摩尔折射率: 99.3494 cm^3
• 极化性: 32.225677 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.361649
• 质子受体: 3
• 质子供体: 2