5-(methoxymethyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 484148
• 分子式: C24H20N6O3S
• 平均质量: 472.519
• 单一同位素质量: 472.13175953
• SMILES: n1(c(c(cn1)C(=O)NCc1noc(c1)c1ccccc1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C24H20N6O3S/c1-32-15-20-18(14-27-30(20)24-25-10-9-19(28-24)22-8-5-11-34-22)23(31)26-13-17-12-21(33-29-17)16-6-3-2-4-7-16/h2-12,14H,13,15H2,1H3,(H,26,31)
• InChIKey: FQEOTIFASOBJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-[(5-phenyl-3-isoxazolyl)methyl]-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.761615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2323728
• LogD (pH = 7.4): 3.2323732
• Log P: 3.232375
• 摩尔折射率: 128.6499 cm^3
• 极化性: 50.152756 Å^3
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.57
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 7