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

• ChemBase编号: 373397
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)C)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1cnn(c1)C)C(=O)OCC
• InChI: InChI=1S/C17H23N5O2/c1-4-7-22-15-6-8-21(11-13-9-18-20(3)10-13)12-14(15)16(19-22)17(23)24-5-2/h4,9-10H,1,5-8,11-12H2,2-3H3
• InChIKey: DGMDGSHISDYQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(1-methylpyrazol-4-yl)methyl]-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.95837307
• LogD (pH = 7.4): 1.4898999
• Log P: 1.503409
• 摩尔折射率: 115.8822 cm^3
• 极化性: 34.948536 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.22
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5