N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-inden-1-ylidene]hydroxylamine

• ChemBase编号: 6163
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: C1(n2nc(c3ccncc3)c(c3ccc4c(c3)CC/C/4=N\O)c2)CCNCC1
• Canonical SMILES: O/N=C/1\CCc2c1ccc(c2)c1cn(nc1c1ccncc1)C1CCNCC1
• InChI: InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
• InChIKey: KWEFZSZCLBHIEQ-YYADALCUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-inden-1-ylidene]hydroxylamine
• IUPAC传统名: N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)pyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
• 别名: (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime

登记号

• PubChem SID: 160969588; 99445024
• PubChem CID: 11653652

理论计算性质

JChem

• Acid pKa: 8.3714695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7972132
• LogD (pH = 7.4): 0.28114328
• Log P: 1.1530695
• 摩尔折射率: 120.3507 cm^3
• 极化性: 44.248333 Å^3
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.39
• LOG S: -3.98
• 溶解度: 3.87e-02 g/l

详细说明

DrugBank - DB08553

Drug information: experimental