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

• ChemBase编号: 699556
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1(c(c(C(=O)NC(CO)(C)C)cn1)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: OCC(NC(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C)(C)C
• InChI: InChI=1S/C19H23N5O2S/c1-11-8-14(13(3)27-11)16-6-7-20-18(22-16)24-12(2)15(9-21-24)17(26)23-19(4,5)10-25/h6-9,25H,10H2,1-5H3,(H,23,26)
• InChIKey: KCDBLJLQHYTPPD-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-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-hydroxy-1,1-dimethylethyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.743515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2004974
• LogD (pH = 7.4): 3.2005062
• Log P: 3.2005067
• 摩尔折射率: 107.4867 cm^3
• 极化性: 40.68475 Å^3
• 极化表面积: 92.93 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: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -5.46
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5