N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 445951
• 分子式: C12H14F3N5O2
• 平均质量: 317.2670696
• 单一同位素质量: 317.10995937
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H14F3N5O2/c1-20(5-7-3-8(6-22-2)17-16-7)11(21)9-4-10(19-18-9)12(13,14)15/h3-4H,5-6H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: AJIUNKDIXUJHTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.336641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66437423
• LogD (pH = 7.4): 0.61870337
• Log P: 0.66502905
• 摩尔折射率: 73.3188 cm^3
• 极化性: 25.85882 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.31
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6