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

• ChemBase编号: 456948
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(Oc1ccccc1)C)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)C(Oc1ccccc1)C)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C26H31N5O3/c1-18(2)16-31-23-11-13-30(26(33)19(3)34-21-9-5-4-6-10-21)17-22(23)24(29-31)25(32)28-15-20-8-7-12-27-14-20/h4-10,12,14,18-19H,11,13,15-17H2,1-3H3,(H,28,32)
• InChIKey: SKQILXRREFAUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-(2-phenoxypropanoyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-5-(2-phenoxypropanoyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-5-(2-phenoxypropanoyl)-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: 13.90299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5249953
• LogD (pH = 7.4): 2.59651
• Log P: 2.5975235
• 摩尔折射率: 141.3318 cm^3
• 极化性: 49.600075 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: 2.23
• LOG S: -5.25
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7