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

• ChemBase编号: 384164
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc2c(o1)cccc2)C)CC
• InChI: InChI=1S/C24H28N6O2/c1-5-29(6-2)14-13-28(4)23(31)19-16-26-30(17(19)3)24-25-12-11-20(27-24)22-15-18-9-7-8-10-21(18)32-22/h7-12,15-16H,5-6,13-14H2,1-4H3
• InChIKey: SOZCYAUPVMWWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-N-[2-(diethylamino)ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-N-[2-(diethylamino)ethyl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-N-[2-(diethylamino)ethyl]-N,5-dimethyl-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): -0.05108936
• LogD (pH = 7.4): 1.5361769
• Log P: 3.1563544
• 摩尔折射率: 126.0506 cm^3
• 极化性: 49.332607 Å^3
• 极化表面积: 80.29 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: 7
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.43
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5