5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole

• ChemBase编号: 461871
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c12c(n[nH]c2CCN(C(=O)C2(ON=C(C2)C)C)C1)c1c(F)cccc1
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C18H19FN4O2/c1-11-9-18(2,25-22-11)17(24)23-8-7-15-13(10-23)16(21-20-15)12-5-3-4-6-14(12)19/h3-6H,7-10H2,1-2H3,(H,20,21)
• InChIKey: VNIQZMNBZGWLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-4H-1,2-oxazole
• 别名: 5-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1274714
• LogD (pH = 7.4): 2.1307573
• Log P: 2.1308
• 摩尔折射率: 91.376 cm^3
• 极化性: 35.49767 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.57
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2