3-(4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 371118
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: N1(C(CN(Cc2cn(nc2)CCC(=O)O)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C16H28N4O2/c1-4-15-12-18(7-8-20(15)13(2)3)10-14-9-17-19(11-14)6-5-16(21)22/h9,11,13,15H,4-8,10,12H2,1-3H3,(H,21,22)
• InChIKey: INPVDZFXHUUDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-{4-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]pyrazol-1-yl}propanoic acid
• 别名: 3-{4-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6766427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1187038
• LogD (pH = 7.4): -1.1196616
• Log P: -1.1151023
• 摩尔折射率: 98.4484 cm^3
• 极化性: 33.910576 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -4.01
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7