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

• ChemBase编号: 414290
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(noc1CCC(=O)N1Cc2c(n[nH]c2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-16(22-9-8-14-13(11-22)10-18-20-14)7-6-15-19-17(21-24-15)12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,18,20)
• InChIKey: NCEXZYWNRADNKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9718816
• LogD (pH = 7.4): 1.971935
• Log P: 1.971936
• 摩尔折射率: 100.0666 cm^3
• 极化性: 33.654408 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 2.09
• LOG S: -3.34
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4