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

• ChemBase编号: 585640
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H26N4O3/c1-4-5-16-12-18(22(2)21-16)20(26)24-11-10-23(19(25)14-24)13-15-6-8-17(27-3)9-7-15/h6-9,12H,4-5,10-11,13-14H2,1-3H3
• InChIKey: JXMDLSZTAQBPOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.402422
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4091558
• LogD (pH = 7.4): 1.4092427
• Log P: 1.4092438
• 摩尔折射率: 114.3371 cm^3
• 极化性: 38.99964 Å^3

Provided by Chembridge

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.48