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

• ChemBase编号: 407667
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CN(Cc2c(nn(c2)CCC)C)CC1)c1c(C)cccc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(C(=O)C1)c1ccccc1C)C
• InChI: InChI=1S/C19H26N4O/c1-4-9-22-13-17(16(3)20-22)12-21-10-11-23(19(24)14-21)18-8-6-5-7-15(18)2/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: VHSKJZWIQLUACL-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-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53115
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1289184
• LogD (pH = 7.4): 2.4649353
• Log P: 2.4714508
• 摩尔折射率: 107.9182 cm^3
• 极化性: 36.899513 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5