1-(3-methoxyphenyl)-5-methyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 395413
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(OC)ccc2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H26N4O3/c1-5-7-15-10-18(22(3)21-15)20(26)23-13-19(25)24(12-14(23)2)16-8-6-9-17(11-16)27-4/h6,8-11,14H,5,7,12-13H2,1-4H3
• InChIKey: RPCINMVFLQUQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-5-methyl-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-5-methyl-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-5-methyl-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.273683
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7592168
• LogD (pH = 7.4): 1.7593031
• Log P: 1.7593042
• 摩尔折射率: 113.9209 cm^3
• 极化性: 38.990406 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.75
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5