2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 510465
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)N2CC(N(Cc3cc(c(cc3)OC)C)CC2)CCO)[nH]nc(c1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H28N4O3/c1-14-10-16(4-5-19(14)27-3)12-23-7-8-24(13-17(23)6-9-25)20(26)18-11-15(2)21-22-18/h4-5,10-11,17,25H,6-9,12-13H2,1-3H3,(H,21,22)
• InChIKey: BFPCMJAFBVUNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(5-methyl-2H-pyrazole-3-carbonyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 9.84551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2913797
• LogD (pH = 7.4): 0.89382565
• Log P: 0.98376113
• 摩尔折射率: 106.0812 cm^3
• 极化性: 39.931408 Å^3
• 极化表面积: 81.69 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: 2
• Log P: 0.11
• LOG S: -3.32
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6