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

• ChemBase编号: 329387
• 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)c1nc(sc1)CN(C)C)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1csc(n1)CN(C)C)C(=O)O
• InChI: InChI=1S/C16H21N5O3S/c1-4-21-12-5-6-20(7-10(12)14(18-21)16(23)24)15(22)11-9-25-13(17-11)8-19(2)3/h9H,4-8H2,1-3H3,(H,23,24)
• InChIKey: JTUXMZWQUNFYGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1318424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0236657
• LogD (pH = 7.4): -2.743427
• Log P: -1.9810996
• 摩尔折射率: 106.0822 cm^3
• 极化性: 35.26288 Å^3
• 极化表面积: 91.56 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: -0.85
• LOG S: -2.43
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5