N-(2-hydroxyethyl)-1-methyl-3-(trifluoromethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 593976
• 分子式: C15H20F3N5O2
• 平均质量: 359.3468096
• 单一同位素质量: 359.15690957
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N(Cc1c(n(nc1C)C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(nn1C)C(F)(F)F)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H20F3N5O2/c1-9-11(10(2)21(3)19-9)8-23(5-6-24)14(25)12-7-13(15(16,17)18)20-22(12)4/h7,24H,5-6,8H2,1-4H3
• InChIKey: MODZBPZRCAFYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-3-(trifluoromethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-5-(trifluoromethyl)-N-[(trimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-1-methyl-3-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 30.905708 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.572885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6738894
• LogD (pH = 7.4): 0.67593473
• Log P: 0.6759609
• 摩尔折射率: 108.8619 cm^3

Provided by Chembridge

• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.96