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

• ChemBase编号: 324885
• 分子式: C24H24FN5O2S
• 平均质量: 465.5430632
• 单一同位素质量: 465.16347425
• SMILES: n1(c(c(cn1)C(=O)NCc1c(ccc(c1)F)C)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C24H24FN5O2S/c1-14-5-6-18(25)10-17(14)11-27-23(31)20-12-28-30(22(20)13-32-4)24-26-8-7-21(29-24)19-9-15(2)33-16(19)3/h5-10,12H,11,13H2,1-4H3,(H,27,31)
• InChIKey: ZFSIERRXJHAEJR-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-[(5-fluoro-2-methylphenyl)methyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[(5-fluoro-2-methylphenyl)methyl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(5-fluoro-2-methylbenzyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.990312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.170268
• LogD (pH = 7.4): 5.170269
• Log P: 5.17027
• 摩尔折射率: 128.3025 cm^3
• 极化性: 48.166573 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -7.22
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6