1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,N-diethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 485486
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC)CC
• InChI: InChI=1S/C21H25N5O3/c1-6-25(7-2)20(27)17-13-23-26(14(17)3)21-22-11-10-18(24-21)16-12-15(28-4)8-9-19(16)29-5/h8-13H,6-7H2,1-5H3
• InChIKey: PUZVSCPQFSHINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,N-diethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N,N-diethyl-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N,N-diethyl-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): 2.7432337
• LogD (pH = 7.4): 2.7432427
• Log P: 2.7432427
• 摩尔折射率: 112.2393 cm^3
• 极化性: 42.912857 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.59
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3