N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 643118
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cccc(c1)OC)CCN(CC)CC
• InChI: InChI=1S/C24H32N6O2/c1-6-28(7-2)14-15-29(8-3)23(31)21-17-26-30(18(21)4)24-25-13-12-22(27-24)19-10-9-11-20(16-19)32-5/h9-13,16-17H,6-8,14-15H2,1-5H3
• InChIKey: FATSEVCNOABUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06916256
• LogD (pH = 7.4): 1.656659
• Log P: 3.2763665
• 摩尔折射率: 128.5438 cm^3
• 极化性: 49.28766 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.46
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5