1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(3-methoxypropyl)-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 424175
• 分子式: C23H22FN5O2S
• 平均质量: 451.5164832
• 单一同位素质量: 451.14782419
• SMILES: n1(c(c(cn1)C(=O)NCCCOC)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: COCCCNC(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H22FN5O2S/c1-15-13-26-23(28-20(15)16-6-8-17(24)9-7-16)29-21(19-5-3-12-32-19)18(14-27-29)22(30)25-10-4-11-31-2/h3,5-9,12-14H,4,10-11H2,1-2H3,(H,25,30)
• InChIKey: OJQPXIAWBOAFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(3-methoxypropyl)-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(3-methoxypropyl)-5-(thiophen-2-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-(3-methoxypropyl)-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.582377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9352126
• LogD (pH = 7.4): 3.9352138
• Log P: 3.935214
• 摩尔折射率: 122.8394 cm^3
• 极化性: 47.82752 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.84
• LOG S: -7.08
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7