3-{3-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 420624
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12CN(C(=O)c3nonc3C)CCc1[nH]nc2COCc1ccccc1
• Canonical SMILES: O=C(c1nonc1C)N1CCc2c(C1)c(COCc1ccccc1)n[nH]2
• InChI: InChI=1S/C18H19N5O3/c1-12-17(22-26-21-12)18(24)23-8-7-15-14(9-23)16(20-19-15)11-25-10-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,19,20)
• InChIKey: FDJBDQUPWKYCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(benzyloxy)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-{3-[(benzyloxy)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,2,5-oxadiazole
• 别名: 3-[(benzyloxy)methyl]-5-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.237724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8188543
• LogD (pH = 7.4): 0.81886464
• Log P: 0.818871
• 摩尔折射率: 96.7749 cm^3
• 极化性: 35.268967 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.94
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5