3-{4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase编号: 773627
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H24N4O2/c1-3-13-11-17(7-6-16(13)2)9-12-8-15-18(10-12)5-4-14(19)20/h8,10,13H,3-7,9,11H2,1-2H3,(H,19,20)
• InChIKey: MFLZVFKESJAPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]pyrazol-1-yl}propanoic acid
• 别名: 3-{4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6661694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8906289
• LogD (pH = 7.4): -1.9053586
• Log P: -1.8875222
• 摩尔折射率: 89.281 cm^3
• 极化性: 30.233734 Å^3
• 极化表面积: 61.6 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: -0.3
• LOG S: -3.06
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6