4-chloro-3-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-1-methyl-1H-indazole

• ChemBase编号: 408344
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H24ClN3O2/c1-20-16-5-3-4-14(18)17(16)15(19-20)12-21-8-6-13(7-9-21)23-11-10-22-2/h3-5,13H,6-12H2,1-2H3
• InChIKey: YBSCQIDDLGUPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-1-methyl-1H-indazole
• IUPAC传统名: 4-chloro-3-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-1-methylindazole
• 别名: 4-chloro-3-{[4-(2-methoxyethoxy)piperidin-1-yl]methyl}-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20650062
• LogD (pH = 7.4): 1.726757
• Log P: 1.9611077
• 摩尔折射率: 103.6334 cm^3
• 极化性: 37.03035 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.27
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6