3-[(4-benzoylpiperazin-1-yl)methyl]-4-chloro-1-methyl-1H-indazole

• ChemBase编号: 472712
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C20H21ClN4O/c1-23-18-9-5-8-16(21)19(18)17(22-23)14-24-10-12-25(13-11-24)20(26)15-6-3-2-4-7-15/h2-9H,10-14H2,1H3
• InChIKey: JYVSXOIHZDFMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-benzoylpiperazin-1-yl)methyl]-4-chloro-1-methyl-1H-indazole
• IUPAC传统名: 3-[(4-benzoylpiperazin-1-yl)methyl]-4-chloro-1-methylindazole
• 别名: 3-[(4-benzoylpiperazin-1-yl)methyl]-4-chloro-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7488015
• LogD (pH = 7.4): 2.971362
• Log P: 2.9750855
• 摩尔折射率: 115.1062 cm^3
• 极化性: 40.70835 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.43
• LOG S: -4.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3