1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 699265
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C)c1nc(c2oc3c(c2)cccc3)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cc2c(o1)cccc2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C25H28N6O3/c1-17-19(23(32)27-16-25(2,3)30-10-12-33-13-11-30)15-28-31(17)24-26-9-8-20(29-24)22-14-18-6-4-5-7-21(18)34-22/h4-9,14-15H,10-13,16H2,1-3H3,(H,27,32)
• InChIKey: LAPOWQAZOVVVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-methyl-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.565884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6953822
• LogD (pH = 7.4): 2.6507106
• Log P: 2.6977136
• 摩尔折射率: 129.7882 cm^3
• 极化性: 51.12387 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.03
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6