2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]-4-(4-fluorophenyl)-5-methylpyrimidine

• ChemBase编号: 789334
• 分子式: C27H33FN6O
• 平均质量: 476.5889232
• 单一同位素质量: 476.26998793
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H33FN6O/c1-18(2)25-23(26(35)33-14-12-32(13-15-33)22-6-4-5-7-22)17-30-34(25)27-29-16-19(3)24(31-27)20-8-10-21(28)11-9-20/h8-11,16-18,22H,4-7,12-15H2,1-3H3
• InChIKey: JBVNIBBVSJYULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-(propan-2-yl)-1H-pyrazol-1-yl]-4-(4-fluorophenyl)-5-methylpyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-isopropylpyrazol-1-yl]-4-(4-fluorophenyl)-5-methylpyrimidine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-isopropyl-1H-pyrazol-1-yl}-4-(4-fluorophenyl)-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9015145
• LogD (pH = 7.4): 4.6090736
• Log P: 5.0904093
• 摩尔折射率: 136.5322 cm^3
• 极化性: 52.24247 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.49
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4