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

• ChemBase编号: 317561
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1OC)CCN(CC)CC
• InChI: InChI=1S/C24H32N6O2/c1-6-28(7-2)15-16-29(8-3)23(31)20-17-26-30(18(20)4)24-25-14-13-21(27-24)19-11-9-10-12-22(19)32-5/h9-14,17H,6-8,15-16H2,1-5H3
• InChIKey: OZXJDWDCIYVEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(2-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): 0.069162615
• LogD (pH = 7.4): 1.656659
• Log P: 3.2763665
• 摩尔折射率: 128.5438 cm^3
• 极化性: 49.291412 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: 3.22
• LOG S: -3.43
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5