5-(4-fluorophenyl)-2-methyl-4-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 376260
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: c1(C(=O)N2CC(c3c(cnc(n3)C)c3ccc(cc3)F)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C23H26FN5O/c1-14(2)20-11-21(28-27-20)23(30)29-10-4-5-17(13-29)22-19(12-25-15(3)26-22)16-6-8-18(24)9-7-16/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H,27,28)
• InChIKey: RIXAPRPBOFYQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-2-methyl-4-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-4-[1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-2-methylpyrimidine
• 别名: 5-(4-fluorophenyl)-4-{1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-2-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 9.722268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.741079
• LogD (pH = 7.4): 3.7393262
• Log P: 3.7413337
• 摩尔折射率: 115.1626 cm^3
• 极化性: 44.065243 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -7.02
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3