2-{5-cyclopropyl-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine

• ChemBase编号: 446068
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C24H27FN6O2/c1-33-15-14-29-10-12-30(13-11-29)23(32)19-16-27-31(22(19)17-6-7-17)24-26-9-8-21(28-24)18-4-2-3-5-20(18)25/h2-5,8-9,16-17H,6-7,10-15H2,1H3
• InChIKey: RTOOUIJPVXCVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(2-methoxyethyl)piperazine-1-carbonyl]pyrazol-1-yl}-4-(2-fluorophenyl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-4-(2-fluorophenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5534928
• LogD (pH = 7.4): 2.6436634
• Log P: 2.7115848
• 摩尔折射率: 124.3191 cm^3
• 极化性: 47.511578 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.58
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6