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

• ChemBase编号: 333363
• 分子式: C27H23FN6OS
• 平均质量: 498.5745232
• 单一同位素质量: 498.16380861
• SMILES: n1(c(c(cn1)C(=O)NCCCc1ccncc1)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1cccs1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C27H23FN6OS/c1-18-16-31-27(33-24(18)20-6-8-21(28)9-7-20)34-25(23-5-3-15-36-23)22(17-32-34)26(35)30-12-2-4-19-10-13-29-14-11-19/h3,5-11,13-17H,2,4,12H2,1H3,(H,30,35)
• InChIKey: SXGSGZWCBJITBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0455585
• LogD (pH = 7.4): 5.1605167
• Log P: 5.1622605
• 摩尔折射率: 138.7422 cm^3
• 极化性: 53.98407 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.45
• LOG S: -8.52
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8