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

• ChemBase编号: 684426
• 分子式: C26H29FN6O
• 平均质量: 460.5464632
• 单一同位素质量: 460.2386878
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H29FN6O/c27-22-8-4-3-7-20(22)23-11-12-28-26(30-23)33-24(18-9-10-18)21(17-29-33)25(34)32-15-13-31(14-16-32)19-5-1-2-6-19/h3-4,7-8,11-12,17-19H,1-2,5-6,9-10,13-16H2
• InChIKey: HXSTYZJNUKKJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-4-(2-fluorophenyl)pyrimidine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-cyclopropyl-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): 1.9260654
• LogD (pH = 7.4): 3.6331275
• Log P: 4.113262
• 摩尔折射率: 129.6888 cm^3
• 极化性: 49.761562 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: 4.06
• LOG S: -5.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5