4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 781777
• 分子式: C19H18ClFN4O
• 平均质量: 372.8238232
• 单一同位素质量: 372.11531712
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C19H18ClFN4O/c1-24-16-7-3-6-14(20)17(16)15(23-24)11-25-9-8-22-19(26)18(25)12-4-2-5-13(21)10-12/h2-7,10,18H,8-9,11H2,1H3,(H,22,26)
• InChIKey: BCNPLNPHXNOQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[(4-chloro-1-methylindazol-3-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-(3-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.718121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8343503
• LogD (pH = 7.4): 2.8490272
• Log P: 2.8492203
• 摩尔折射率: 109.5232 cm^3
• 极化性: 38.73905 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3