5-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 356984
• 分子式: C23H28FN5O3
• 平均质量: 441.4985232
• 单一同位素质量: 441.217618
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c([nH]c2c1cccc2F)C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1c(C)[nH]c2c1cccc2F)C
• InChI: InChI=1S/C23H28FN5O3/c1-14-16(15-6-4-7-18(24)21(15)26-14)12-20(30)29-10-8-19-17(13-29)22(27-28(19)2)23(31)25-9-5-11-32-3/h4,6-7,26H,5,8-13H2,1-3H3,(H,25,31)
• InChIKey: MAQGNHYMMLEGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(7-fluoro-2-methyl-1H-indol-3-yl)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: 13.9023695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0491004
• LogD (pH = 7.4): 1.049101
• Log P: 1.0491011
• 摩尔折射率: 131.7593 cm^3
• 极化性: 45.727444 Å^3
• 极化表面积: 92.25 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -6.1
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6