1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 442670
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H24N4O3/c1-3-6-24-12-17(15(2)21-24)11-22-7-8-23(20(25)13-22)10-16-4-5-18-19(9-16)27-14-26-18/h3-5,9,12H,1,6-8,10-11,13-14H2,2H3
• InChIKey: MITVBTIEJICNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0616028
• LogD (pH = 7.4): 1.490272
• Log P: 1.4996971
• 摩尔折射率: 113.369 cm^3
• 极化性: 39.294506 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.96
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6