ethyl 5-(1H-indole-3-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 465703
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c3c1cccc3)C2)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1c[nH]c2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C21H22N4O3/c1-3-10-25-18-9-11-24(13-16(18)19(23-25)21(27)28-4-2)20(26)15-12-22-17-8-6-5-7-14(15)17/h3,5-8,12,22H,1,4,9-11,13H2,2H3
• InChIKey: LKXQKRXGESAICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indole-3-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-indole-3-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-(1H-indol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.359316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5309064
• LogD (pH = 7.4): 2.5309062
• Log P: 2.5309067
• 摩尔折射率: 118.3944 cm^3
• 极化性: 41.11959 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.02
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4