1-(2-methoxyphenyl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 590377
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)c1ccccc1OC)C
• InChI: InChI=1S/C19H26N4O2/c1-4-7-15-14-17(21(2)20-15)19(24)23-12-10-22(11-13-23)16-8-5-6-9-18(16)25-3/h5-6,8-9,14H,4,7,10-13H2,1-3H3
• InChIKey: VNGBPPGYQCCIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazine
• 别名: 1-(2-methoxyphenyl)-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.475825
• LogD (pH = 7.4): 2.4761386
• Log P: 2.4761426
• 摩尔折射率: 110.5419 cm^3
• 极化性: 37.076817 Å^3
• 极化表面积: 50.6 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: 0.92
• LOG S: -2.48
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5