N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 662359
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(c(cc2)O)OC)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C16H16F3N3O3/c1-25-13-6-9(2-5-12(13)23)8-22(10-3-4-10)15(24)11-7-14(21-20-11)16(17,18)19/h2,5-7,10,23H,3-4,8H2,1H3,(H,20,21)
• InChIKey: YUYMPNBMUNKQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-(4-hydroxy-3-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.319577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4872813
• LogD (pH = 7.4): 2.4396904
• Log P: 2.4879231
• 摩尔折射率: 84.3643 cm^3
• 极化性: 30.615316 Å^3
• 极化表面积: 78.45 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: 0.9
• LOG S: -2.56
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6