4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid

• ChemBase编号: 671254
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H16N4O4/c1-17-4-2-3-11(17)9-7-10(16-15-9)13(19)18-5-6-22-12(8-18)14(20)21/h2-4,7,12H,5-6,8H2,1H3,(H,15,16)(H,20,21)
• InChIKey: CWJKDADCUOGARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]morpholine-2-carboxylic acid
• 别名: 4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3299375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9328841
• LogD (pH = 7.4): -3.2013235
• Log P: 0.22349949
• 摩尔折射率: 77.6963 cm^3
• 极化性: 30.135506 Å^3
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.49
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 3