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

• ChemBase编号: 529558
• 分子式: C26H31FN6O
• 平均质量: 462.5623432
• 单一同位素质量: 462.25433786
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C26H31FN6O/c1-18-16-28-26(30-24(18)20-6-8-21(27)9-7-20)33-19(2)23(17-29-33)25(34)32-14-10-22(11-15-32)31-12-4-3-5-13-31/h6-9,16-17,22H,3-5,10-15H2,1-2H3
• InChIKey: MLUUYIUQDDFQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-5-methyl-2-{5-methyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}pyrimidine
• IUPAC传统名: 4-(4-fluorophenyl)-5-methyl-2-{5-methyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyrazol-1-yl}pyrimidine
• 别名: 1'-({1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-methyl-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): 0.48432
• LogD (pH = 7.4): 1.7413306
• Log P: 3.878265
• 摩尔折射率: 132.6664 cm^3
• 极化性: 50.402428 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.56
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4