1-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 556212
• 分子式: C24H25F3N6O
• 平均质量: 470.4901096
• 单一同位素质量: 470.20419411
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C24H25F3N6O/c1-31(2)16-10-12-32(14-16)22(34)18-13-29-33(21(18)15-7-8-15)23-28-11-9-20(30-23)17-5-3-4-6-19(17)24(25,26)27/h3-6,9,11,13,15-16H,7-8,10,12,14H2,1-2H3
• InChIKey: JWRAYDSOPLWRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-[(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazol-4-yl)carbonyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5172246
• LogD (pH = 7.4): 2.1875606
• Log P: 3.6134336
• 摩尔折射率: 123.5685 cm^3
• 极化性: 46.299316 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.62
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4