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

• ChemBase编号: 672604
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-3-7-18-16-19(22(2)21-18)20(25)24-14-12-23(13-15-24)11-10-17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3
• InChIKey: LWUBJJVUZMYJCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1387476
• LogD (pH = 7.4): 2.575386
• Log P: 2.755828
• 摩尔折射率: 112.9478 cm^3
• 极化性: 38.54673 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: 1.57
• LOG S: -3.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6