4-{4-[(5-methoxy-1H-indazol-3-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 759164
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H19N5O2/c1-27-16-6-7-18-17(10-16)19(23-22-18)12-24-8-9-25(20(26)13-24)15-4-2-14(11-21)3-5-15/h2-7,10H,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: UCAJHDCSVYPHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-methoxy-1H-indazol-3-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(5-methoxy-1H-indazol-3-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-{4-[(5-methoxy-1H-indazol-3-yl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 12.078187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5377091
• LogD (pH = 7.4): 1.6212425
• Log P: 1.6224276
• 摩尔折射率: 101.7872 cm^3
• 极化性: 39.77816 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.83
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4