5-(2,6-dimethylpyrimidine-4-carbonyl)-N-ethyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 698533
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc(nc(c1)C)C)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(C)nc(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28N6O3/c1-5-25-23(31)22-19-14-29(24(32)20-11-15(2)26-16(3)27-20)10-9-21(19)30(28-22)13-17-7-6-8-18(12-17)33-4/h6-8,11-12H,5,9-10,13-14H2,1-4H3,(H,25,31)
• InChIKey: NBCJGGUGVLNZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylpyrimidine-4-carbonyl)-N-ethyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylpyrimidine-4-carbonyl)-N-ethyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-N-ethyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4460592
• LogD (pH = 7.4): 1.4461606
• Log P: 1.446162
• 摩尔折射率: 136.679 cm^3
• 极化性: 46.533234 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.8
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4