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

• ChemBase编号: 704270
• 分子式: C26H29F3N6O
• 平均质量: 498.5432696
• 单一同位素质量: 498.23549424
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F)CC
• InChI: InChI=1S/C26H29F3N6O/c1-3-33(4-2)18-12-14-34(16-18)24(36)20-15-31-35(23(20)17-9-10-17)25-30-13-11-22(32-25)19-7-5-6-8-21(19)26(27,28)29/h5-8,11,13,15,17-18H,3-4,9-10,12,14,16H2,1-2H3
• InChIKey: CUTJKNHNKOBWTO-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-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• 别名: 1-[(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazol-4-yl)carbonyl]-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98238856
• LogD (pH = 7.4): 2.3716624
• Log P: 4.3270497
• 摩尔折射率: 133.0657 cm^3
• 极化性: 49.96068 Å^3
• 极化表面积: 67.15 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: 4.4
• LOG S: -4.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4