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

• ChemBase编号: 349309
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CCN(CC2CC2)CC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C15H24N4O2/c20-15(21)3-4-19-12-14(9-16-19)11-18-7-5-17(6-8-18)10-13-1-2-13/h9,12-13H,1-8,10-11H2,(H,20,21)
• InChIKey: NFEVHUIQJNKCMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.629391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0489075
• LogD (pH = 7.4): -2.0613225
• Log P: -2.0460718
• 摩尔折射率: 92.2802 cm^3
• 极化性: 31.348785 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: -0.42
• LOG S: -3.04
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7