N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 753850
• 分子式: C19H20ClFN4O
• 平均质量: 374.8397032
• 单一同位素质量: 374.13096718
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C19H20ClFN4O/c1-24(2)18(12-6-4-7-13(21)10-12)19(26)22-11-15-17-14(20)8-5-9-16(17)25(3)23-15/h4-10,18H,11H2,1-3H3,(H,22,26)
• InChIKey: XZSDXBODRRRKLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.235209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6025679
• LogD (pH = 7.4): 2.9002593
• Log P: 3.0207453
• 摩尔折射率: 111.4922 cm^3
• 极化性: 39.46286 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5