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

• ChemBase编号: 742170
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1nc(oc1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-19-17(24)16-14-10-23(8-7-15(14)21-22-16)9-13-11-25-18(20-13)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,19,24)(H,21,22)
• InChIKey: BGQWXUBUIXJFTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.39601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5277134
• LogD (pH = 7.4): 1.0384287
• Log P: 1.0554626
• 摩尔折射率: 104.7739 cm^3
• 极化性: 35.7512 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: -0.15
• LOG S: -2.83
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 4