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

• ChemBase编号: 713932
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C(CC(=O)O)COCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOCC1CC(=O)O)n1cccn1
• InChI: InChI=1S/C17H21N3O4/c1-23-15-3-4-16(20-6-2-5-18-20)13(9-15)11-19-7-8-24-12-14(19)10-17(21)22/h2-6,9,14H,7-8,10-12H2,1H3,(H,21,22)
• InChIKey: YMMCYTCTACPOPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0276341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.271672
• LogD (pH = 7.4): -1.6442224
• Log P: -1.2676954
• 摩尔折射率: 88.9543 cm^3
• 极化性: 34.823475 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -4.31
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6