1-ethyl-5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 525763
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1CN(C(C)C)CCO1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CC1OCCN(C1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H28N4O4/c1-4-22-15-5-6-21(11-14(15)17(19-22)18(24)25)16(23)9-13-10-20(12(2)3)7-8-26-13/h12-13H,4-11H2,1-3H3,(H,24,25)
• InChIKey: IWEXBTUSZCJJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{2-[4-(propan-2-yl)morpholin-2-yl]acetyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[2-(4-isopropylmorpholin-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-[(4-isopropylmorpholin-2-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2816672
• LogD (pH = 7.4): -2.4913974
• Log P: -2.282298
• 摩尔折射率: 108.7461 cm^3
• 极化性: 37.209293 Å^3
• 极化表面积: 87.9 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.25
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5