5-[4-(4-fluorophenyl)-4-oxobutanoyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 440856
• 分子式: C27H30FN5O3
• 平均质量: 491.5572032
• 单一同位素质量: 491.23326807
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCC(=O)c1ccc(cc1)F)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCC(=O)c1ccc(cc1)F)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C27H30FN5O3/c1-18(2)16-33-23-11-13-32(25(35)10-9-24(34)20-5-7-21(28)8-6-20)17-22(23)26(31-33)27(36)30-15-19-4-3-12-29-14-19/h3-8,12,14,18H,9-11,13,15-17H2,1-2H3,(H,30,36)
• InChIKey: NSGRYBVGAFNCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)-4-oxobutanoyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[4-(4-fluorophenyl)-4-oxobutanoyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[4-(4-fluorophenyl)-4-oxobutanoyl]-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.869793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1611314
• LogD (pH = 7.4): 2.2326458
• Log P: 2.2336595
• 摩尔折射率: 145.8026 cm^3
• 极化性: 50.50817 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.97
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 8