2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 854652
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: c1(c(n(nc1)C)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnn(c1C)C
• InChI: InChI=1S/C13H24N4O/c1-11-12(8-14-16(11)3)9-17-6-5-15(2)13(10-17)4-7-18/h8,13,18H,4-7,9-10H2,1-3H3
• InChIKey: HKVBWBKRVWISCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.875546
• LogD (pH = 7.4): -1.1019851
• Log P: -0.18119165
• 摩尔折射率: 85.5318 cm^3
• 极化性: 28.331337 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.12
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4