4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl}morpholine

• ChemBase编号: 504454
• 分子式: C23H20FN5O2S
• 平均质量: 449.5006032
• 单一同位素质量: 449.13217413
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1cccs1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H20FN5O2S/c1-15-13-25-23(27-20(15)16-4-6-17(24)7-5-16)29-21(19-3-2-12-32-19)18(14-26-29)22(30)28-8-10-31-11-9-28/h2-7,12-14H,8-11H2,1H3
• InChIKey: SIFFGNMACPHFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)pyrazole-4-carbonyl}morpholine
• 别名: 4-{[1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.927404
• LogD (pH = 7.4): 3.9274056
• Log P: 3.9274056
• 摩尔折射率: 120.9017 cm^3
• 极化性: 47.102497 Å^3
• 极化表面积: 73.14 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: 3.68
• LOG S: -5.44
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4