5-[(2,3-difluoro-4-methylphenyl)methyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 736926
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1c(c(c(cc1)C)F)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C16H18F2N4O/c1-9-3-4-10(14(18)13(9)17)7-22-6-5-12-11(8-22)15(21-20-12)16(23)19-2/h3-4H,5-8H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: OGVPCTCOIWPVSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.396001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3397317
• LogD (pH = 7.4): 1.7914863
• Log P: 1.8061544
• 摩尔折射率: 84.9591 cm^3
• 极化性: 30.674587 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3