N-benzyl-5-(2,2-diphenylethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 683564
• 分子式: C29H30N4O
• 平均质量: 450.5747
• 单一同位素质量: 450.2419616
• SMILES: c12c(nn(c1CCN(C2)CC(c1ccccc1)c1ccccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)CC(c1ccccc1)c1ccccc1)C)NCc1ccccc1
• InChI: InChI=1S/C29H30N4O/c1-32-27-17-18-33(20-25(23-13-7-3-8-14-23)24-15-9-4-10-16-24)21-26(27)28(31-32)29(34)30-19-22-11-5-2-6-12-22/h2-16,25H,17-21H2,1H3,(H,30,34)
• InChIKey: WICGRLSLJWSAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(2,2-diphenylethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-(2,2-diphenylethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-(2,2-diphenylethyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6855175
• LogD (pH = 7.4): 3.362279
• Log P: 4.7702417
• 摩尔折射率: 148.9515 cm^3
• 极化性: 52.237667 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7