1-ethyl-5-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 663100
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(s1)NCC)C)C2)CC)C(=O)O
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C16H21N5O3S/c1-4-17-16-18-9(3)13(25-16)14(22)20-7-6-11-10(8-20)12(15(23)24)19-21(11)5-2/h4-8H2,1-3H3,(H,17,18)(H,23,24)
• InChIKey: USNHVQOSPQTTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1735709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3492612
• LogD (pH = 7.4): -2.4651585
• Log P: 0.69828856
• 摩尔折射率: 107.3758 cm^3
• 极化性: 34.816658 Å^3
• 极化表面积: 100.35 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: 5
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.84
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5