2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 580377
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: N1(C(CN(Cc2[nH]nc(c2)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H26N4O/c1-11(2)18-6-5-17(10-14(18)4-7-19)9-13-8-12(3)15-16-13/h8,11,14,19H,4-7,9-10H2,1-3H3,(H,15,16)
• InChIKey: XXCOHFAVFDAFDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -0.12

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.5884905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6773481
• LogD (pH = 7.4): -0.9596206
• Log P: 0.32032523
• 摩尔折射率: 78.8025 cm^3
• 极化性: 30.252815 Å^3
• 极化表面积: 55.39 Å^2