2-[4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(2-phenylethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 722072
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC(N(CC2)CCc2ccccc2)CCO)cc(n[nH]1)C1CC1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C21H28N4O2/c26-13-9-18-15-25(21(27)20-14-19(22-23-20)17-6-7-17)12-11-24(18)10-8-16-4-2-1-3-5-16/h1-5,14,17-18,26H,6-13,15H2,(H,22,23)
• InChIKey: FETMAFCQNIWYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-(2-phenylethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-1-(2-phenylethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1-(2-phenylethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 9.686731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10372797
• LogD (pH = 7.4): 1.4396542
• Log P: 1.6964685
• 摩尔折射率: 106.731 cm^3
• 极化性: 40.360058 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7