2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine

• ChemBase编号: 645308
• 分子式: C23H25FN6O
• 平均质量: 420.4826032
• 单一同位素质量: 420.20738767
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C23H25FN6O/c1-2-28-11-13-29(14-12-28)22(31)18-15-26-30(21(18)16-7-8-16)23-25-10-9-20(27-23)17-5-3-4-6-19(17)24/h3-6,9-10,15-16H,2,7-8,11-14H2,1H3
• InChIKey: JMOFYMLNIQDBMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6272045
• LogD (pH = 7.4): 2.9760187
• Log P: 3.1153681
• 摩尔折射率: 118.0242 cm^3
• 极化性: 44.96754 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 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: -4.04
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4