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

• ChemBase编号: 862728
• 分子式: C22H20FN5OS
• 平均质量: 421.4905032
• 单一同位素质量: 421.13725951
• SMILES: n1(c(c(C(=O)NC(C)C)cn1)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: CC(NC(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C22H20FN5OS/c1-13(2)26-21(29)17-12-25-28(20(17)18-5-4-10-30-18)22-24-11-14(3)19(27-22)15-6-8-16(23)9-7-15/h4-13H,1-3H3,(H,26,29)
• InChIKey: MSGXHCRLDPQQDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.689716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6956115
• LogD (pH = 7.4): 4.6956124
• Log P: 4.695613
• 摩尔折射率: 116.0979 cm^3
• 极化性: 45.288948 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -7.19
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4