1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 394650
• 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)NCc1c(F)cccc1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H22FN5O2S/c1-14-10-17(15(2)32-14)20-8-9-25-23(28-20)29-21(13-31-3)18(12-27-29)22(30)26-11-16-6-4-5-7-19(16)24/h4-10,12H,11,13H2,1-3H3,(H,26,30)
• InChIKey: BJEROQJJQFAQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2-fluorophenyl)methyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-fluorobenzyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.915316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.656847
• LogD (pH = 7.4): 4.6568475
• Log P: 4.6568484
• 摩尔折射率: 123.2613 cm^3
• 极化性: 46.405533 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.75
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6