5-cyclopropyl-N-(2-methoxyethyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 321010
• 分子式: C21H20F3N5O2
• 平均质量: 431.4110096
• 单一同位素质量: 431.15690957
• SMILES: n1(c(c(cn1)C(=O)NCCOC)C1CC1)c1nc(c2c(C(F)(F)F)cccc2)ccn1
• Canonical SMILES: COCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F3N5O2/c1-31-11-10-25-19(30)15-12-27-29(18(15)13-6-7-13)20-26-9-8-17(28-20)14-4-2-3-5-16(14)21(22,23)24/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,25,30)
• InChIKey: IYUNRVPWNIBYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(2-methoxyethyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(2-methoxyethyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(2-methoxyethyl)-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.460197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3759286
• LogD (pH = 7.4): 3.3759353
• Log P: 3.3759356
• 摩尔折射率: 109.1296 cm^3
• 极化性: 40.739582 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.96
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6