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

• ChemBase编号: 857057
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(CN2C(CC(=O)O)COCC2)c([nH]nc1C)C
• Canonical SMILES: OC(=O)CC1COCCN1Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H19N3O3/c1-8-11(9(2)14-13-8)6-15-3-4-18-7-10(15)5-12(16)17/h10H,3-7H2,1-2H3,(H,13,14)(H,16,17)
• InChIKey: UISCQKBBGKMPLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.4459836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.514069
• LogD (pH = 7.4): -2.8526635
• Log P: -2.515922
• 摩尔折射率: 67.558 cm^3
• 极化性: 25.604557 Å^3
• 极化表面积: 78.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.07
• 极化表面积: 78.45 Å^2