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

• ChemBase编号: 429740
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nonc2C)C1)C(CCC)CCC
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)C(=O)c1nonc1C)CCC
• InChI: InChI=1S/C17H25N5O2/c1-4-6-12(7-5-2)16-13-10-22(9-8-14(13)18-19-16)17(23)15-11(3)20-24-21-15/h12H,4-10H2,1-3H3,(H,18,19)
• InChIKey: YJGUHFPYTLOFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.1002 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.372543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2898846
• LogD (pH = 7.4): 2.2903109
• Log P: 2.2903163
• 摩尔折射率: 93.3143 cm^3

Provided by Chembridge

• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.62