4-(2-fluorophenyl)-2-{4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-5-(propan-2-yl)-1H-pyrazol-1-yl}pyrimidine

• ChemBase编号: 383204
• 分子式: C27H33FN6O
• 平均质量: 476.5889232
• 单一同位素质量: 476.26998793
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C27H33FN6O/c1-19(2)25-22(26(35)33-16-11-20(12-17-33)32-14-6-3-7-15-32)18-30-34(25)27-29-13-10-24(31-27)21-8-4-5-9-23(21)28/h4-5,8-10,13,18-20H,3,6-7,11-12,14-17H2,1-2H3
• InChIKey: RQUDRYUEUJXZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenyl)-2-{4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-5-(propan-2-yl)-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(2-fluorophenyl)-2-{5-isopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyrazol-1-yl}pyrimidine
• 别名: 1'-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8592143
• LogD (pH = 7.4): 2.1189432
• Log P: 4.252339
• 摩尔折射率: 136.6208 cm^3
• 极化性: 52.329998 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: 3.74
• LOG S: -5.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4