ethyl 1-methyl-5-[(2-methyl-1H-indol-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 318290
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(nn(c1CCN(C2)Cc1c([nH]c2c1cccc2)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-4-26-20(25)19-16-12-24(10-9-18(16)23(3)22-19)11-15-13(2)21-17-8-6-5-7-14(15)17/h5-8,21H,4,9-12H2,1-3H3
• InChIKey: XKHSELLWUJWLHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.183462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90561646
• LogD (pH = 7.4): 2.415783
• Log P: 2.6426225
• 摩尔折射率: 114.0523 cm^3
• 极化性: 39.812485 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.67
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3