4-(3-methoxyphenyl)-2-[5-methyl-4-(4-propylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase编号: 672350
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N6O2/c1-4-10-27-11-13-28(14-12-27)22(30)20-16-25-29(17(20)2)23-24-9-8-21(26-23)18-6-5-7-19(15-18)31-3/h5-9,15-16H,4,10-14H2,1-3H3
• InChIKey: HVQSKIOOXMKSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxyphenyl)-2-[5-methyl-4-(4-propylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(3-methoxyphenyl)-2-[5-methyl-4-(4-propylpiperazine-1-carbonyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(3-methoxyphenyl)-2-{5-methyl-4-[(4-propyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1207341
• LogD (pH = 7.4): 2.6623614
• Log P: 2.913748
• 摩尔折射率: 121.6016 cm^3
• 极化性: 46.71388 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.35
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3