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

• ChemBase编号: 423034
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-23-8-7-15-14(11-23)17(21-20-15)18(24)19-10-13-9-16(25-22-13)12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: IJLVBPBKJGKEPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.001037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49975768
• LogD (pH = 7.4): 0.94932413
• Log P: 1.055361
• 摩尔折射率: 95.7348 cm^3
• 极化性: 36.42863 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.09
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 4