2-(4-ethylpiperazin-1-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 667717
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: n1(c2c(cn1)C(NC(=O)CN1CCN(CC1)CC)CCC2)c1c(F)cccc1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C21H28FN5O/c1-2-25-10-12-26(13-11-25)15-21(28)24-18-7-5-9-19-16(18)14-23-27(19)20-8-4-3-6-17(20)22/h3-4,6,8,14,18H,2,5,7,9-13,15H2,1H3,(H,24,28)
• InChIKey: FKYDRCZRYRGCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.471503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35584363
• LogD (pH = 7.4): 1.390664
• Log P: 1.9946939
• 摩尔折射率: 108.9943 cm^3
• 极化性: 41.883213 Å^3
• 极化表面积: 53.4 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: 2.11
• LOG S: -2.82
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4