1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 531809
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)C)CC
• InChI: InChI=1S/C26H30N6O2/c1-4-31(5-2)15-14-30(3)25(33)20-17-28-32(24(20)18-10-11-18)26-27-13-12-21(29-26)23-16-19-8-6-7-9-22(19)34-23/h6-9,12-13,16-18H,4-5,10-11,14-15H2,1-3H3
• InChIKey: YWXVDMDSXLVPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-methylpyrazole-4-carboxamide
• 别名: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3726822
• LogD (pH = 7.4): 1.9599463
• Log P: 3.5801237
• 摩尔折射率: 133.244 cm^3
• 极化性: 52.286274 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.97
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6