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

• ChemBase编号: 680463
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c12c(nn(c1CCN(C(=O)C(c1ccccc1)OC)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NCc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H31N5O3/c1-18(2)16-31-22-11-13-30(26(33)24(34-3)20-9-5-4-6-10-20)17-21(22)23(29-31)25(32)28-15-19-8-7-12-27-14-19/h4-10,12,14,18,24H,11,13,15-17H2,1-3H3,(H,28,32)
• InChIKey: YHKXNLZOEVGEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-2-phenylacetyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-2-phenylacetyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-5-[methoxy(phenyl)acetyl]-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: 13.903188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2016354
• LogD (pH = 7.4): 2.27315
• Log P: 2.2741635
• 摩尔折射率: 141.6871 cm^3
• 极化性: 49.609325 Å^3
• 极化表面积: 89.35 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: 3.25
• LOG S: -5.14
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6