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

• ChemBase编号: 701224
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1cc(nn1C)C)C(=O)OCC
• InChI: InChI=1S/C18H23N5O3/c1-5-8-23-14-7-9-22(17(24)15-10-12(3)19-21(15)4)11-13(14)16(20-23)18(25)26-6-2/h5,10H,1,6-9,11H2,2-4H3
• InChIKey: FCIMCIBAIWVJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1,3-dimethyl-1H-pyrazole-5-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-(2,5-dimethylpyrazole-3-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91125643
• LogD (pH = 7.4): 0.9113745
• Log P: 0.911376
• 摩尔折射率: 120.6803 cm^3
• 极化性: 36.306908 Å^3
• 极化表面积: 82.25 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: 7
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.9
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4