1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 776605
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: COc1ccc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N(CC(c1ccccc1)O)C)OC
• InChI: InChI=1S/C26H27N5O4/c1-17-21(25(33)30(2)16-23(32)18-8-6-5-7-9-18)15-28-31(17)26-27-13-12-22(29-26)20-14-19(34-3)10-11-24(20)35-4/h5-15,23,32H,16H2,1-4H3
• InChIKey: YHICMEAVIBREJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092558
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.123756
• LogD (pH = 7.4): 3.1237648
• Log P: 3.123765
• 摩尔折射率: 133.3172 cm^3
• 极化性: 51.280445 Å^3
• 极化表面积: 102.6 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: 2.29
• LOG S: -5.25
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 6