N-(3-methoxypropyl)-1-methyl-5-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 526337
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c12c(nn(c1CCN(C(=O)C1c3c(C(=O)C1)cccc3)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)C1CC(=O)c2c1cccc2)C
• InChI: InChI=1S/C22H26N4O4/c1-25-18-8-10-26(13-17(18)20(24-25)21(28)23-9-5-11-30-2)22(29)16-12-19(27)15-7-4-3-6-14(15)16/h3-4,6-7,16H,5,8-13H2,1-2H3,(H,23,28)
• InChIKey: POVCGGJREITUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-5-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-5-(3-oxo-1,2-dihydroindene-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(3-methoxypropyl)-1-methyl-5-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.83591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.056381553
• LogD (pH = 7.4): 0.056382135
• Log P: 0.05638229
• 摩尔折射率: 123.9067 cm^3
• 极化性: 42.1254 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.21
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5