4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one

• ChemBase编号: 401034
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)CC)C(C1)C)c1cc2[nH]ncc2cc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(=O)N(CC1C)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C20H24N6O2/c1-3-18-21-7-9-24(18)8-6-19(27)25-13-20(28)26(12-14(25)2)16-5-4-15-11-22-23-17(15)10-16/h4-5,7,9-11,14H,3,6,8,12-13H2,1-2H3,(H,22,23)
• InChIKey: HUAVIQDJTQLKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one
• 别名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-(1H-indazol-6-yl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.854025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39205492
• LogD (pH = 7.4): 0.40496606
• Log P: 0.6019212
• 摩尔折射率: 105.3194 cm^3
• 极化性: 41.060436 Å^3
• 极化表面积: 87.12 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: 1.04
• LOG S: -2.86
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5