1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 347836
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: n1(c(c(C(=O)NC(CCCC(O)(C)C)C)cn1)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)NC(CCCC(O)(C)C)C)OC
• InChI: InChI=1S/C25H33N5O4/c1-16(8-7-12-25(3,4)32)28-23(31)20-15-27-30(17(20)2)24-26-13-11-21(29-24)19-14-18(33-5)9-10-22(19)34-6/h9-11,13-16,32H,7-8,12H2,1-6H3,(H,28,31)
• InChIKey: CMQXVXSYEASSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-(5-hydroxy-1,5-dimethylhexyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.701346
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.2514575
• LogD (pH = 7.4): 3.2514663
• Log P: 3.2514665
• 摩尔折射率: 131.7245 cm^3
• 极化性: 50.90086 Å^3
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.27
• LOG S: -6.22
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 8