1-(3-methoxyphenyl)-3-methyl-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 509255
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)C(N(Cc2c(nn(c2)CC=C)C)CC1)C)c1cc(OC)ccc1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(C(=O)C1C)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H26N4O2/c1-5-9-23-14-17(15(2)21-23)13-22-10-11-24(20(25)16(22)3)18-7-6-8-19(12-18)26-4/h5-8,12,14,16H,1,9-11,13H2,2-4H3
• InChIKey: LSXBVVPHEQSRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-3-methyl-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-3-methyl-4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-2-one
• 别名: 4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.55564
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7559009
• LogD (pH = 7.4): 2.2106743
• Log P: 2.221042
• 摩尔折射率: 113.7242 cm^3
• 极化性: 39.330315 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.94
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6