5-methyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 338371
• 分子式: C21H18F3N3O2
• 平均质量: 401.3817296
• 单一同位素质量: 401.13511149
• SMILES: c1(n[nH]c(c1)C)C(=O)NCC1Oc2c(c3c(C(F)(F)F)cccc3)cccc2C1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O2/c1-12-9-18(27-26-12)20(28)25-11-14-10-13-5-4-7-16(19(13)29-14)15-6-2-3-8-17(15)21(22,23)24/h2-9,14H,10-11H2,1H3,(H,25,28)(H,26,27)
• InChIKey: HAMFLGCBOCXNHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: 5-methyl-N-({7-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.019421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2059183
• LogD (pH = 7.4): 4.2049203
• Log P: 4.205937
• 摩尔折射率: 103.1401 cm^3
• 极化性: 38.744816 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 4.96
• LOG S: -7.47
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4