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

• ChemBase编号: 531141
• 分子式: C21H27F2N5O
• 平均质量: 403.4687864
• 单一同位素质量: 403.21836695
• SMILES: n1(c2c(cn1)C(NC(=O)CN1CCN(CC1)CC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C21H27F2N5O/c1-2-26-8-10-27(11-9-26)14-21(29)25-18-4-3-5-19-16(18)13-24-28(19)20-7-6-15(22)12-17(20)23/h6-7,12-13,18H,2-5,8-11,14H2,1H3,(H,25,29)
• InChIKey: JGSIRIBRAQVNPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.813348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2131413
• LogD (pH = 7.4): 1.5333639
• Log P: 2.1373959
• 摩尔折射率: 109.2107 cm^3
• 极化性: 41.57007 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: 2.32
• LOG S: -3.18
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4