2-(4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 569271
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(nn(c1)CCO)C)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCN(CC1)C(=O)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H26N4O3/c1-15-17(14-23(20-15)10-11-24)13-21-6-8-22(9-7-21)19(25)16-4-3-5-18(12-16)26-2/h3-5,12,14,24H,6-11,13H2,1-2H3
• InChIKey: YZZXDSMIUJVUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(3-methoxybenzoyl)piperazin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[4-(3-methoxybenzoyl)-1-piperazinyl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27416557
• LogD (pH = 7.4): 0.52395844
• Log P: 0.5542879
• 摩尔折射率: 111.8429 cm^3
• 极化性: 38.080307 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.33
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6