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

• ChemBase编号: 853205
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(OCC1)CC
• Canonical SMILES: CCC1OCCN(C1)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C13H21N3O3/c1-2-12-10-15(5-6-19-12)8-11-7-14-16(9-11)4-3-13(17)18/h7,9,12H,2-6,8,10H2,1H3,(H,17,18)
• InChIKey: SKMJTCFCCHYNLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7000694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7901636
• LogD (pH = 7.4): -2.3684301
• Log P: -1.7862217
• 摩尔折射率: 82.3054 cm^3
• 极化性: 27.587286 Å^3
• 极化表面积: 67.59 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: -0.05
• LOG S: -3.18
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6