2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 863856
• 分子式: C16H29ClN4O
• 平均质量: 328.88066
• 单一同位素质量: 328.20298925
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H29ClN4O/c1-12(2)9-21-7-6-20(10-14(21)5-8-22)11-15-13(3)18-19(4)16(15)17/h12,14,22H,5-11H2,1-4H3
• InChIKey: UUMSZMOHBDCCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-isobutyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8181987
• LogD (pH = 7.4): -0.16991584
• Log P: 1.3139757
• 摩尔折射率: 103.5237 cm^3
• 极化性: 35.765087 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: 2.81
• LOG S: -1.55
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5