6-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 701530
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: N1(C(=O)c2n[nH]c(=O)cc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=c1ccc(n[nH]1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O2/c22-17-3-1-2-16(20(17)23)12-26-9-6-14(7-10-26)15-8-11-27(13-15)21(29)18-4-5-19(28)25-24-18/h1-5,14-15H,6-13H2,(H,25,28)
• InChIKey: NSTKKYGINSKATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)-2H-pyridazin-3-one
• 别名: 6-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 9.700932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1358053
• LogD (pH = 7.4): 1.5714494
• Log P: 1.9670005
• 摩尔折射率: 106.5804 cm^3
• 极化性: 39.594013 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.16
• LOG S: -4.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4