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

• ChemBase编号: 641550
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(C(=O)C2CN(C(=O)CCC3=NNC(=O)CC3)CCC2)c(ccc(c1)F)F
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C19H21F2N3O3/c20-13-3-6-16(21)15(10-13)19(27)12-2-1-9-24(11-12)18(26)8-5-14-4-7-17(25)23-22-14/h3,6,10,12H,1-2,4-5,7-9,11H2,(H,23,25)
• InChIKey: BOGJHBBBTOUZHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3116099
• LogD (pH = 7.4): 1.3116208
• Log P: 1.3116337
• 摩尔折射率: 94.3541 cm^3
• 极化性: 35.49911 Å^3
• 极化表面积: 78.84 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: 1
• Log P: 1.59
• LOG S: -4.41
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5