6-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 697916
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H21N5O2/c21-13-5-3-12(18-19-13)4-6-14(22)20-9-1-2-11(10-20)15-16-7-8-17-15/h7-8,11H,1-6,9-10H2,(H,16,17)(H,19,21)
• InChIKey: LXRXCKNKBNRYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.841689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2828894
• LogD (pH = 7.4): -0.56956273
• Log P: -0.526823
• 摩尔折射率: 80.914 cm^3
• 极化性: 30.974575 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: -1.94
• LOG S: -1.07
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4