N-methyl-N-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 491453
• 分子式: C18H16F3N5O2
• 平均质量: 391.3471496
• 单一同位素质量: 391.12560944
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)Cc1ccncn1
• InChI: InChI=1S/C18H16F3N5O2/c1-26(9-13-5-6-22-11-23-13)17(27)16-8-14(24-25-16)10-28-15-4-2-3-12(7-15)18(19,20)21/h2-8,11H,9-10H2,1H3,(H,24,25)
• InChIKey: ZJSKVZQHSDPKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(pyrimidin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• 别名: N-methyl-N-(4-pyrimidinylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.081028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2083235
• LogD (pH = 7.4): 2.2074761
• Log P: 2.2083588
• 摩尔折射率: 95.9269 cm^3
• 极化性: 34.77156 Å^3
• 极化表面积: 84.0 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: 1
• Log P: 1.89
• LOG S: -4.79
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6