6-(3-oxo-3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}propyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 619804
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)CCC2=NNC(=O)CC2)CC1
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)C(=O)CCC1=NNC(=O)CC1)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)15-11-16(21-20-15)13-7-9-23(10-8-13)18(25)6-4-14-3-5-17(24)22-19-14/h11-13H,3-10H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: OHRCQINHQQBYGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.88399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83443993
• LogD (pH = 7.4): 0.8352623
• Log P: 0.83528554
• 摩尔折射率: 96.0967 cm^3
• 极化性: 36.391148 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.11
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5