3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 549638
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nc(no1)c1occc1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H21N5O3/c1-11(2)17-12-10-23(8-7-13(12)20-21-17)16(24)6-5-15-19-18(22-26-15)14-4-3-9-25-14/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,21)
• InChIKey: FXQWIBHYTAWYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 5-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.4070635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0121968
• LogD (pH = 7.4): 2.0126772
• Log P: 2.0126834
• 摩尔折射率: 106.8161 cm^3
• 极化性: 36.020206 Å^3
• 极化表面积: 101.05 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: 0.41
• LOG S: -2.13
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5