N,5-dibenzyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 773375
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1)C)NCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-25-20-12-13-26(15-18-10-6-3-7-11-18)16-19(20)21(24-25)22(27)23-14-17-8-4-2-5-9-17/h2-11H,12-16H2,1H3,(H,23,27)
• InChIKey: MYQAOMADCRINIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dibenzyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,5-dibenzyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,5-dibenzyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1916091
• LogD (pH = 7.4): 2.7322423
• Log P: 2.9828038
• 摩尔折射率: 119.6299 cm^3
• 极化性: 40.85301 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5