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

• ChemBase编号: 788742
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-10(2)15-12-9-21(8-7-13(12)18-19-15)17(22)16-11-5-3-4-6-14(11)23-20-16/h10H,3-9H2,1-2H3,(H,18,19)
• InChIKey: KNSDPSJXCSRRCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.312336 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.406934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.372233
• LogD (pH = 7.4): 2.3727133
• Log P: 2.3727193
• 摩尔折射率: 88.9039 cm^3

Provided by Chembridge

• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.98