N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 714790
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C20H20ClN3O/c1-24-18-8-4-7-16(21)20(18)17(23-24)12-22-19(25)11-14-10-9-13-5-2-3-6-15(13)14/h2-8,14H,9-12H2,1H3,(H,22,25)
• InChIKey: OEPKQPXEAIERRH-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-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.783488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6657355
• LogD (pH = 7.4): 3.6657383
• Log P: 3.6657383
• 摩尔折射率: 110.5994 cm^3
• 极化性: 39.32312 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.97
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4