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

• ChemBase编号: 736908
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1c(C)cccc1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CSc1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H21N3O3S/c1-3-21-14-8-9-20(10-13(14)17(19-21)18(23)24)16(22)11-25-15-7-5-4-6-12(15)2/h4-7H,3,8-11H2,1-2H3,(H,23,24)
• InChIKey: VRESMONCWBERFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.132233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13549523
• LogD (pH = 7.4): -1.251002
• Log P: 2.205706
• 摩尔折射率: 110.1522 cm^3
• 极化性: 37.190372 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.74
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5