1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 389355
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-19(18-14-17(20-21-18)15-6-7-15)23-10-8-22(9-11-23)12-13-25-16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,20,21)
• InChIKey: VUGBCASGHOBVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.685501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8356528
• LogD (pH = 7.4): 1.841316
• Log P: 1.897759
• 摩尔折射率: 97.0877 cm^3
• 极化性: 36.81382 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.64
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6