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

• ChemBase编号: 372208
• 分子式: C23H24F2N4O
• 平均质量: 410.4596664
• 单一同位素质量: 410.19181785
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c(F)cccc1F)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C23H24F2N4O/c1-27(2)23(30)22-18-15-28(14-17-19(24)9-6-10-20(17)25)12-11-21(18)29(26-22)13-16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3
• InChIKey: VJMMJNLXMDNCBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0780466
• LogD (pH = 7.4): 3.483255
• Log P: 3.4918838
• 摩尔折射率: 124.9594 cm^3
• 极化性: 42.023907 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.95
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5