1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 579547
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)CCOc1ccccc1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-25-20(16-19(22-25)17(2)3)21(26)24-12-10-23(11-13-24)14-15-27-18-8-6-5-7-9-18/h5-9,16-17H,4,10-15H2,1-3H3
• InChIKey: XVESTJGZVJZETM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7856711
• LogD (pH = 7.4): 2.788454
• Log P: 2.8419688
• 摩尔折射率: 118.8545 cm^3
• 极化性: 41.140854 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.43
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7