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

• ChemBase编号: 429782
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N2CCN(CC2)CCc2ccccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-3-10-24-16-19(17(2)21-24)20(25)23-14-12-22(13-15-23)11-9-18-7-5-4-6-8-18/h4-8,16H,3,9-15H2,1-2H3
• InChIKey: DGTNQSZQTHZRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(2-phenylethyl)piperazine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(2-phenylethyl)piperazine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-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): 0.9659177
• LogD (pH = 7.4): 2.3941345
• Log P: 2.5700526
• 摩尔折射率: 113.115 cm^3
• 极化性: 38.54547 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: 2.19
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6