ethyl 5-(1H-indol-3-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 849890
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H22N4O2/c1-3-25-19(24)18-15-12-23(9-8-17(15)22(2)21-18)11-13-10-20-16-7-5-4-6-14(13)16/h4-7,10,20H,3,8-9,11-12H2,1-2H3
• InChIKey: CWLUNDZKIJAVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indol-3-ylmethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-indol-3-ylmethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-indol-3-ylmethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.972975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92317706
• LogD (pH = 7.4): 2.2943816
• Log P: 2.443061
• 摩尔折射率: 108.9026 cm^3
• 极化性: 38.049088 Å^3

Provided by Chembridge

• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.24