4-(4-fluorophenyl)-2-[5-(furan-2-yl)-4-(2-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-5-methylpyrimidine

• ChemBase编号: 837070
• 分子式: C25H24FN5O2
• 平均质量: 445.4887632
• 单一同位素质量: 445.19140325
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1occc1)C(=O)N1C(C)CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1ccco1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C25H24FN5O2/c1-16-14-27-25(29-22(16)18-8-10-19(26)11-9-18)31-23(21-7-5-13-33-21)20(15-28-31)24(32)30-12-4-3-6-17(30)2/h5,7-11,13-15,17H,3-4,6,12H2,1-2H3
• InChIKey: IPYKRUXUUSJCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-2-[5-(furan-2-yl)-4-(2-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-5-methylpyrimidine
• IUPAC传统名: 4-(4-fluorophenyl)-2-[5-(furan-2-yl)-4-(2-methylpiperidine-1-carbonyl)pyrazol-1-yl]-5-methylpyrimidine
• 别名: 4-(4-fluorophenyl)-2-{5-(2-furyl)-4-[(2-methyl-1-piperidinyl)carbonyl]-1H-pyrazol-1-yl}-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.695945
• LogD (pH = 7.4): 4.6959457
• Log P: 4.6959457
• 摩尔折射率: 123.889 cm^3
• 极化性: 48.29745 Å^3
• 极化表面积: 77.05 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: 4.76
• LOG S: -6.39
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4