4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 651455
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C20H28N4O/c1-4-9-24-14-19(17(3)21-24)13-22-10-11-23(20(25)15-22)12-18-7-5-16(2)6-8-18/h5-8,14H,4,9-13,15H2,1-3H3
• InChIKey: RVTPUMBHDROQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0801115
• LogD (pH = 7.4): 2.5278578
• Log P: 2.5379655
• 摩尔折射率: 112.7532 cm^3
• 极化性: 38.751846 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6