4-chloro-1-methyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-1H-indazole

• ChemBase编号: 865794
• 分子式: C18H22ClN5S
• 平均质量: 375.91878
• 单一同位素质量: 375.12844441
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H22ClN5S/c1-13-20-14(12-25-13)10-23-6-8-24(9-7-23)11-16-18-15(19)4-3-5-17(18)22(2)21-16/h3-5,12H,6-11H2,1-2H3
• InChIKey: GWIRCBAHLAUQTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3957384
• LogD (pH = 7.4): 2.4244168
• Log P: 2.4818192
• 摩尔折射率: 113.904 cm^3
• 极化性: 40.773205 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.33
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4