2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 634983
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1([nH]nc(c1)CN1C(CC(=O)O)COCC1)C(C)(C)C
• Canonical SMILES: OC(=O)CC1COCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C14H23N3O3/c1-14(2,3)12-6-10(15-16-12)8-17-4-5-20-9-11(17)7-13(18)19/h6,11H,4-5,7-9H2,1-3H3,(H,15,16)(H,18,19)
• InChIKey: WFWCNABOSVNDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.9639075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9476733
• LogD (pH = 7.4): -2.0042768
• Log P: -0.80845284
• 摩尔折射率: 75.838 cm^3
• 极化性: 29.344402 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -3.93
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5