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

• ChemBase编号: 315265
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(nnc(o1)CCC)C(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C15H21N5O2/c1-4-5-12-17-19-14(22-12)15(21)20-7-6-11-10(8-20)13(9(2)3)18-16-11/h9H,4-8H2,1-3H3,(H,16,18)
• InChIKey: MCFMYZLTVSEVSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0326432
• LogD (pH = 7.4): 1.0331235
• Log P: 1.0331297
• 摩尔折射率: 84.3916 cm^3
• 极化性: 30.436604 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: 1.32
• LOG S: -2.53
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4