5-[2-(adamantan-1-ylsulfanyl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 838375
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSC12CC3CC(C1)CC(C2)C3)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H27N3O3S/c1-22-16-2-3-23(10-15(16)18(21-22)19(25)26)17(24)11-27-20-7-12-4-13(8-20)6-14(5-12)9-20/h12-14H,2-11H2,1H3,(H,25,26)
• InChIKey: NUPWIPSAYJJLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(adamantan-1-ylsulfanyl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(adamantan-1-ylsulfanyl)acetyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(1-adamantylthio)acetyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.28
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.6032076
• LogD (pH = 7.4): -1.718988
• Log P: 1.7376655
• 摩尔折射率: 116.2016 cm^3
• 极化性: 40.257584 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.132626
• 质子受体: 4