ethyl 6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 623214
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(cnn1cc(cn2)CN1Cc2c([nH]c3c2cccc3)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H21N5O2/c1-2-28-21(27)16-10-23-26-12-14(9-22-20(16)26)11-25-8-7-19-17(13-25)15-5-3-4-6-18(15)24-19/h3-6,9-10,12,24H,2,7-8,11,13H2,1H3
• InChIKey: YNALOYPNTPSQDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.916148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5094423
• LogD (pH = 7.4): 2.4623814
• Log P: 2.5090775
• 摩尔折射率: 118.0868 cm^3
• 极化性: 41.53588 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 1.26
• LOG S: -3.12
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5