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

• ChemBase编号: 735492
• 分子式: C21H18FN5OS
• 平均质量: 407.4639232
• 单一同位素质量: 407.12160944
• SMILES: n1(c(c(cn1)C(=O)NCC)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: CCNC(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H18FN5OS/c1-3-23-20(28)16-12-25-27(19(16)17-5-4-10-29-17)21-24-11-13(2)18(26-21)14-6-8-15(22)9-7-14/h4-12H,3H2,1-2H3,(H,23,28)
• InChIKey: BYOJJVUNFVCMDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.587321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.279036
• LogD (pH = 7.4): 4.2790375
• Log P: 4.279038
• 摩尔折射率: 111.6791 cm^3
• 极化性: 43.447865 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: 4.0
• LOG S: -6.95
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4