1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 349197
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C)c1nc(c2oc3c(c2)cccc3)ccn1
• Canonical SMILES: CN(CC(CNC(=O)c1cnn(c1C)c1nccc(n1)c1cc2c(o1)cccc2)(C)C)C
• InChI: InChI=1S/C24H28N6O2/c1-16-18(22(31)26-14-24(2,3)15-29(4)5)13-27-30(16)23-25-11-10-19(28-23)21-12-17-8-6-7-9-20(17)32-21/h6-13H,14-15H2,1-5H3,(H,26,31)
• InChIKey: WPSFYGUMKUUWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.583089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.080269754
• LogD (pH = 7.4): 1.3373108
• Log P: 3.2506974
• 摩尔折射率: 125.2814 cm^3
• 极化性: 49.33272 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.2
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6