N-[3-(2-methoxyacetamido)-2-methylphenyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 747403
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C(=O)(N1Cc2c(n[nH]c2)CC1)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H21N5O3/c1-11-13(19-16(23)10-25-2)4-3-5-14(11)20-17(24)22-7-6-15-12(9-22)8-18-21-15/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,21)(H,19,23)(H,20,24)
• InChIKey: QTQHWHUFORMUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyacetamido)-2-methylphenyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: N-[3-(2-methoxyacetamido)-2-methylphenyl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: N-{3-[(methoxyacetyl)amino]-2-methylphenyl}-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.714554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0000877
• LogD (pH = 7.4): 1.0001394
• Log P: 1.000142
• 摩尔折射率: 96.7805 cm^3
• 极化性: 34.921364 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.23
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4