1-ethyl-5-(4-phenyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 860203
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc[nH]1)c1ccccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1[nH]cnc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H19N5O3/c1-2-24-14-8-9-23(10-13(14)16(22-24)19(26)27)18(25)17-15(20-11-21-17)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,20,21)(H,26,27)
• InChIKey: KUVXHZAHLHSAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(4-phenyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-(5-phenyl-3H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-[(4-phenyl-1H-imidazol-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: 3.102268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75036484
• LogD (pH = 7.4): -2.0219896
• Log P: 0.28152007
• 摩尔折射率: 110.9726 cm^3
• 极化性: 38.082687 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4