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

• ChemBase编号: 549486
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c12c(nn(c1CCN(C(=O)C(c1ccccc1)OC)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)C(c1ccccc1)OC)C
• InChI: InChI=1S/C21H28N4O4/c1-24-17-10-12-25(21(27)19(29-3)15-8-5-4-6-9-15)14-16(17)18(23-24)20(26)22-11-7-13-28-2/h4-6,8-9,19H,7,10-14H2,1-3H3,(H,22,26)
• InChIKey: LTNPGGQPKVZBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-2-phenylacetyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-methoxy-2-phenylacetyl)-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[methoxy(phenyl)acetyl]-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0036955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53604317
• LogD (pH = 7.4): 0.5360438
• Log P: 0.53604394
• 摩尔折射率: 121.3961 cm^3
• 极化性: 41.640278 Å^3
• 极化表面积: 85.69 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: 1.7
• LOG S: -4.03
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6