4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 820200
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C14H16N4O3/c19-14(20)13-11(7-16-17-13)8-18-4-5-21-12(9-18)10-2-1-3-15-6-10/h1-3,6-7,12H,4-5,8-9H2,(H,16,17)(H,19,20)
• InChIKey: DPBACQTXRASELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.71413
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.017859
• LogD (pH = 7.4): -2.6890836
• Log P: -1.9940531
• 摩尔折射率: 76.3727 cm^3
• 极化性: 28.909739 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: 0.54
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4