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

• ChemBase编号: 364955
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(nc1)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-25-18(24)17-15-12-22(11-14-8-19-21(4)10-14)7-6-16(15)23(20-17)9-13(2)3/h8,10,13H,5-7,9,11-12H2,1-4H3
• InChIKey: WIULZVWPDUHPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-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): 1.4882904
• LogD (pH = 7.4): 2.0036628
• Log P: 2.0164623
• 摩尔折射率: 120.4637 cm^3
• 极化性: 36.95214 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: 2.38
• LOG S: -3.7
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4