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

• ChemBase编号: 386085
• 分子式: C22H22F3N5O
• 平均质量: 429.4381896
• 单一同位素质量: 429.17764501
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)CC
• InChI: InChI=1S/C22H22F3N5O/c1-3-29(4-2)20(31)16-13-27-30(19(16)14-9-10-14)21-26-12-11-18(28-21)15-7-5-6-8-17(15)22(23,24)25/h5-8,11-14H,3-4,9-10H2,1-2H3
• InChIKey: FLDSVNKVHLXMLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.360196
• LogD (pH = 7.4): 4.3602033
• Log P: 4.3602033
• 摩尔折射率: 112.48 cm^3
• 极化性: 41.82471 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.85
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4