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

• ChemBase编号: 729487
• 分子式: C20H20N6O3S
• 平均质量: 424.4762
• 单一同位素质量: 424.13175953
• SMILES: n1(c(c(cn1)C(=O)NCc1nocc1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1nocc1
• InChI: InChI=1S/C20H20N6O3S/c1-12-8-15(13(2)30-12)17-4-6-21-20(24-17)26-18(11-28-3)16(10-23-26)19(27)22-9-14-5-7-29-25-14/h4-8,10H,9,11H2,1-3H3,(H,22,27)
• InChIKey: YDHYADMWQOTEGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.762441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9601622
• LogD (pH = 7.4): 2.9601622
• Log P: 2.9601638
• 摩尔折射率: 113.9647 cm^3
• 极化性: 42.763783 Å^3
• 极化表面积: 107.96 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: 8
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.29
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 6