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

• ChemBase编号: 822261
• 分子式: C26H23F3N6O
• 平均质量: 492.4956296
• 单一同位素质量: 492.18854405
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C26H23F3N6O/c1-2-34(16-17-9-12-30-13-10-17)24(36)20-15-32-35(23(20)18-7-8-18)25-31-14-11-22(33-25)19-5-3-4-6-21(19)26(27,28)29/h3-6,9-15,18H,2,7-8,16H2,1H3
• InChIKey: OHYLKIRHPHIEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-ethyl-N-(pyridin-4-ylmethyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-ethyl-N-(pyridin-4-ylmethyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-ethyl-N-(4-pyridinylmethyl)-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): 4.400588
• LogD (pH = 7.4): 4.5085764
• Log P: 4.5101957
• 摩尔折射率: 130.1871 cm^3
• 极化性: 48.651608 Å^3
• 极化表面积: 76.8 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: 4.04
• LOG S: -6.16
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6