5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 792542
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c12c(nn(c1CCN(C2)C/C=C/c1cc(c(cc1)O)OC)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(C/C=C/c1ccc(c(c1)OC)O)CC2)C
• InChI: InChI=1S/C22H30N4O4/c1-25-18-9-12-26(11-4-6-16-7-8-19(27)20(14-16)30-3)15-17(18)21(24-25)22(28)23-10-5-13-29-2/h4,6-8,14,27H,5,9-13,15H2,1-3H3,(H,23,28)/b6-4+
• InChIKey: CXLNTHMKELXHJQ-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-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: 9.992433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0053081946
• LogD (pH = 7.4): 1.2992938
• Log P: 1.4199939
• 摩尔折射率: 129.6889 cm^3
• 极化性: 44.126858 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.36
• LOG S: -4.4
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7