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

• ChemBase编号: 599969
• 分子式: C21H18F3N3O2
• 平均质量: 401.3817296
• 单一同位素质量: 401.13511149
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(c3c(C(F)(F)F)cccc3)cccc2C1
• Canonical SMILES: O=C(c1ccnn1C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O2/c1-27-18(9-10-26-27)20(28)25-12-14-11-13-5-4-7-16(19(13)29-14)15-6-2-3-8-17(15)21(22,23)24/h2-10,14H,11-12H2,1H3,(H,25,28)
• InChIKey: MANQMLNFBVWVBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.411717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.664187
• LogD (pH = 7.4): 3.6642022
• Log P: 3.6642025
• 摩尔折射率: 113.4559 cm^3
• 极化性: 38.740704 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.98
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4