2-(4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 348216
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(CN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C21H32N4O2/c1-17(2)25-11-10-23(16-20(25)7-12-26)14-18-5-6-21(27-3)19(13-18)15-24-9-4-8-22-24/h4-6,8-9,13,17,20,26H,7,10-12,14-16H2,1-3H3
• InChIKey: LTHSJAIIRNIRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-isopropyl-4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-isopropyl-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1570712
• LogD (pH = 7.4): 0.50253755
• Log P: 1.9594319
• 摩尔折射率: 120.6253 cm^3
• 极化性: 42.365158 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -1.21
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6