5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 704333
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: n1(c(c(C(=O)NC(CO)(C)C)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: OCC(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)(C)C
• InChI: InChI=1S/C21H25N5O2S/c1-12-9-15(13(2)29-12)17-7-8-22-20(24-17)26-18(14-5-6-14)16(10-23-26)19(28)25-21(3,4)11-27/h7-10,14,27H,5-6,11H2,1-4H3,(H,25,28)
• InChIKey: FMTZSEXUUFFAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-hydroxy-1,1-dimethylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.653202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.624269
• LogD (pH = 7.4): 3.6242757
• Log P: 3.624276
• 摩尔折射率: 114.6801 cm^3
• 极化性: 43.63648 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.5
• LOG S: -6.1
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6