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

• ChemBase编号: 379137
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1nc2c([nH]1)cccc2)CC=C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1nc2c([nH]1)cccc2)CC=C
• InChI: InChI=1S/C22H25N5O3/c1-3-12-27-18-11-13-26(14-15(18)21(25-27)22(29)30-4-2)20(28)10-9-19-23-16-7-5-6-8-17(16)24-19/h3,5-8H,1,4,9-14H2,2H3,(H,23,24)
• InChIKey: LRMUITMNMPBCLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7750527
• LogD (pH = 7.4): 2.004746
• Log P: 2.0087473
• 摩尔折射率: 124.2962 cm^3
• 极化性: 44.127296 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.68
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6