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

• ChemBase编号: 554624
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC1=NNC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)16-12-9-21(8-7-13(12)18-20-16)15(23)6-4-11-3-5-14(22)19-17-11/h10H,3-9H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: CLWPSCSCJCGOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[3-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.883299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17719693
• LogD (pH = 7.4): 0.17769113
• Log P: 0.17771025
• 摩尔折射率: 87.2667 cm^3
• 极化性: 32.71874 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.86
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4