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

• ChemBase编号: 762839
• 分子式: C18H18F3N5O2
• 平均质量: 393.3630296
• 单一同位素质量: 393.1412595
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H18F3N5O2/c1-25(9-12-8-22-26(2)10-12)17(27)16-7-14(23-24-16)11-28-15-5-3-4-13(6-15)18(19,20)21/h3-8,10H,9,11H2,1-2H3,(H,23,24)
• InChIKey: BTWGKCQBPFCRHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0825815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4781644
• LogD (pH = 7.4): 2.4773772
• Log P: 2.4782572
• 摩尔折射率: 108.6882 cm^3
• 极化性: 35.130974 Å^3
• 极化表面积: 76.04 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: 2.46
• LOG S: -5.31
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6