N-{1-[(2-methylphenyl)methyl]cyclopropyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 372982
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1(CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C16H16F3N3O/c1-10-4-2-3-5-11(10)9-15(6-7-15)20-14(23)12-8-13(22-21-12)16(17,18)19/h2-5,8H,6-7,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: FSEUNINSYUBAJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.361706
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4507527
• LogD (pH = 7.4): 3.4074762
• Log P: 3.451335
• 摩尔折射率: 80.7093 cm^3
• 极化性: 29.10542 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.94
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5