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

• ChemBase编号: 324251
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2n[nH]cc2)CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C18H24N4O3/c1-25-16-4-2-3-14(11-16)12-21-8-9-22(13-15(21)6-10-23)18(24)17-5-7-19-20-17/h2-5,7,11,15,23H,6,8-10,12-13H2,1H3,(H,19,20)
• InChIKey: IEBKAZLJDHGCBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.309865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2794131
• LogD (pH = 7.4): 0.74710417
• Log P: 0.8048188
• 摩尔折射率: 96.199 cm^3
• 极化性: 36.412655 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: -0.81
• LOG S: -2.33
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6