6-(3-oxo-3-{3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}propyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 633875
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C21H23N5O2/c27-20-3-1-18(24-25-20)2-4-21(28)26-12-8-17(14-26)16-7-11-23-19(13-16)15-5-9-22-10-6-15/h5-7,9-11,13,17H,1-4,8,12,14H2,(H,25,27)
• InChIKey: GDVAEGPMVWZLBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5043494
• LogD (pH = 7.4): 0.54473007
• Log P: 0.5452778
• 摩尔折射率: 104.4343 cm^3
• 极化性: 41.4209 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.55
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5