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

• ChemBase编号: 405469
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)C)C(=O)NCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-26-21-12-13-27(15-18-8-10-19(29-2)11-9-18)16-20(21)22(25-26)23(28)24-14-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3,(H,24,28)
• InChIKey: FADMHJLJQDEJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(4-methoxyphenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(4-methoxyphenyl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-(4-methoxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3621908
• LogD (pH = 7.4): 2.692852
• Log P: 2.8251324
• 摩尔折射率: 126.0931 cm^3
• 极化性: 43.362354 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5