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

• ChemBase编号: 739617
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCCC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c26-13-10-21-17-23(11-12-24(21)19-6-4-5-7-19)15-18-14-22-25(16-18)20-8-2-1-3-9-20/h1-3,8-9,14,16,19,21,26H,4-7,10-13,15,17H2
• InChIKey: AGLKTDSHMAGHOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61234957
• LogD (pH = 7.4): 0.9368608
• Log P: 2.6319072
• 摩尔折射率: 106.2536 cm^3
• 极化性: 41.74033 Å^3
• 极化表面积: 44.53 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: 3.43
• LOG S: -2.59
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6