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

• ChemBase编号: 675372
• 分子式: C25H29F3N6O
• 平均质量: 486.5325696
• 单一同位素质量: 486.23549424
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)C)CC
• InChI: InChI=1S/C25H29F3N6O/c1-4-33(5-2)15-14-32(3)23(35)19-16-30-34(22(19)17-10-11-17)24-29-13-12-21(31-24)18-8-6-7-9-20(18)25(26,27)28/h6-9,12-13,16-17H,4-5,10-11,14-15H2,1-3H3
• InChIKey: GRRFUAKYRQOSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-methyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-methyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-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): 1.1714061
• LogD (pH = 7.4): 2.7586703
• Log P: 4.3788476
• 摩尔折射率: 130.4991 cm^3
• 极化性: 48.84458 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 4.55
• LOG S: -4.86
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6