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

• ChemBase编号: 844336
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCOc1c(F)cccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCOc1ccccc1F
• InChI: InChI=1S/C16H19FN4O2/c1-21-8-6-13-11(10-21)15(20-19-13)16(22)18-7-9-23-14-5-3-2-4-12(14)17/h2-5H,6-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: TYGOFFKWQDJGPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.022428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45081094
• LogD (pH = 7.4): 0.9986636
• Log P: 1.1060438
• 摩尔折射率: 85.9573 cm^3
• 极化性: 31.72964 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.2
• LOG S: -3.0
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5