5-cyclopropyl-N-(3-ethoxypropyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 429089
• 分子式: C23H24F3N5O2
• 平均质量: 459.4641696
• 单一同位素质量: 459.18820969
• SMILES: n1(c(c(cn1)C(=O)NCCCOCC)C1CC1)c1nc(c2c(C(F)(F)F)cccc2)ccn1
• Canonical SMILES: CCOCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H24F3N5O2/c1-2-33-13-5-11-27-21(32)17-14-29-31(20(17)15-8-9-15)22-28-12-10-19(30-22)16-6-3-4-7-18(16)23(24,25)26/h3-4,6-7,10,12,14-15H,2,5,8-9,11,13H2,1H3,(H,27,32)
• InChIKey: AUBBWIUPKDSZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-(3-ethoxypropyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-(3-ethoxypropyl)-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-(3-ethoxypropyl)-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7926965
• LogD (pH = 7.4): 3.792703
• Log P: 3.7927034
• 摩尔折射率: 118.7436 cm^3
• 极化性: 44.390076 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.53
• LOG S: -7.02
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7