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

• ChemBase编号: 624489
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1C)cc(cc3C)C)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1[nH]c2c(c1C)cc(cc2C)C)C(=O)O
• InChI: InChI=1S/C21H24N4O3/c1-5-25-16-6-7-24(10-15(16)19(23-25)21(27)28)20(26)18-13(4)14-9-11(2)8-12(3)17(14)22-18/h8-9,22H,5-7,10H2,1-4H3,(H,27,28)
• InChIKey: VHJPQPYBHLFSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-(3,5,7-trimethyl-1H-indole-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-[(3,5,7-trimethyl-1H-indol-2-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: 3.132237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.772818
• LogD (pH = 7.4): -0.34268132
• Log P: 3.114028
• 摩尔折射率: 119.4637 cm^3
• 极化性: 40.798576 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.02
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3