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

• ChemBase编号: 563890
• 分子式: C13H20ClN3O3
• 平均质量: 301.7692
• 单一同位素质量: 301.1193192
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(CC(=O)O)COCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCOCC1CC(=O)O)Cl)C
• InChI: InChI=1S/C13H20ClN3O3/c1-3-11-10(13(14)16(2)15-11)7-17-4-5-20-8-9(17)6-12(18)19/h9H,3-8H2,1-2H3,(H,18,19)
• InChIKey: ONRMTCQTYDZYMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.254649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1850468
• LogD (pH = 7.4): -2.1564796
• Log P: -1.1278183
• 摩尔折射率: 87.0571 cm^3
• 极化性: 29.396873 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 0.76
• LOG S: -4.12
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5