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

• ChemBase编号: 858338
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(C(=O)C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C20H26N4O2/c1-4-8-24-14-18(16(2)21-24)13-22-9-10-23(20(25)15-22)12-17-6-5-7-19(11-17)26-3/h4-7,11,14H,1,8-10,12-13,15H2,2-3H3
• InChIKey: LSRWIRDJDWYSFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)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)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-methoxybenzyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2734615
• LogD (pH = 7.4): 1.7091206
• Log P: 1.7187923
• 摩尔折射率: 114.0653 cm^3
• 极化性: 39.33982 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.16
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7