2-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 778729
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c12nc(c3cn(nc3)CCN3CCOCC3)[nH]c2CCNC1C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C16H22N6O3/c23-16(24)14-13-12(1-2-17-14)19-15(20-13)11-9-18-22(10-11)4-3-21-5-7-25-8-6-21/h9-10,14,17H,1-8H2,(H,19,20)(H,23,24)
• InChIKey: GZXYNILJVOVJHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-{1-[2-(morpholin-4-yl)ethyl]pyrazol-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-[1-(2-morpholin-4-ylethyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.172093
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.4513707
• LogD (pH = 7.4): -3.1635413
• Log P: -3.19686
• 摩尔折射率: 112.1148 cm^3
• 极化性: 35.322403 Å^3
• 极化表面积: 108.3 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: 7
• 质子供体: 3
• Log P: -1.67
• LOG S: -3.68
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 5