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

• ChemBase编号: 400010
• 分子式: C22H22F3N5O2
• 平均质量: 445.4375896
• 单一同位素质量: 445.17255963
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C22H22F3N5O2/c1-29(11-12-32-2)20(31)16-13-27-30(19(16)14-7-8-14)21-26-10-9-18(28-21)15-5-3-4-6-17(15)22(23,24)25/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
• InChIKey: LUPXRJZIUXCCMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5996048
• LogD (pH = 7.4): 3.5996115
• Log P: 3.5996118
• 摩尔折射率: 114.0263 cm^3
• 极化性: 42.56397 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 3.14
• LOG S: -4.83
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6