1-(difluoromethyl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 359029
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: c1(n(ncc1)C(F)F)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1ccnn1C(F)F)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H18F2N4O2/c1-12-5-3-6-13(2)16(12)27-18-14(7-4-9-22-18)11-23-17(26)15-8-10-24-25(15)19(20)21/h3-10,19H,11H2,1-2H3,(H,23,26)
• InChIKey: ORFMWKXFKLIPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.878167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9505014
• LogD (pH = 7.4): 3.9505687
• Log P: 3.9505699
• 摩尔折射率: 107.9153 cm^3
• 极化性: 35.70359 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5