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

• ChemBase编号: 742315
• 分子式: C25H19FN6OS
• 平均质量: 470.5213632
• 单一同位素质量: 470.13250848
• SMILES: n1(c(c(cn1)C(=O)NCc1ncccc1)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1cccs1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H19FN6OS/c1-16-13-29-25(31-22(16)17-7-9-18(26)10-8-17)32-23(21-6-4-12-34-21)20(15-30-32)24(33)28-14-19-5-2-3-11-27-19/h2-13,15H,14H2,1H3,(H,28,33)
• InChIKey: AESAJLVNLXRJGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.41956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4925313
• LogD (pH = 7.4): 4.5102706
• Log P: 4.5105023
• 摩尔折射率: 128.864 cm^3
• 极化性: 50.29944 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -7.87
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6