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

• ChemBase编号: 708116
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)C)NCc1ccccc1
• InChI: InChI=1S/C22H22F2N4O/c1-27-20-10-11-28(13-16-18(23)8-5-9-19(16)24)14-17(20)21(26-27)22(29)25-12-15-6-3-2-4-7-15/h2-9H,10-14H2,1H3,(H,25,29)
• InChIKey: FYXKJYOJZAQOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(2,6-difluorophenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(2,6-difluorophenyl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-(2,6-difluorobenzyl)-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): 2.8385608
• LogD (pH = 7.4): 3.2590632
• Log P: 3.2682076
• 摩尔折射率: 120.0627 cm^3
• 极化性: 40.188923 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: 3.45
• LOG S: -5.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5