4-chloro-1-methyl-3-[1-(1-methylpiperidin-3-yl)-1H-imidazol-2-yl]-1H-indazole

• ChemBase编号: 713912
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1n(C2CN(CCC2)C)ccn1
• Canonical SMILES: CN1CCCC(C1)n1ccnc1c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H20ClN5/c1-21-9-4-5-12(11-21)23-10-8-19-17(23)16-15-13(18)6-3-7-14(15)22(2)20-16/h3,6-8,10,12H,4-5,9,11H2,1-2H3
• InChIKey: FJYOYRQONAHLGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-[1-(1-methylpiperidin-3-yl)-1H-imidazol-2-yl]-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-[1-(1-methylpiperidin-3-yl)imidazol-2-yl]indazole
• 别名: 4-chloro-1-methyl-3-[1-(1-methylpiperidin-3-yl)-1H-imidazol-2-yl]-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23340389
• LogD (pH = 7.4): 1.3834761
• Log P: 3.024064
• 摩尔折射率: 113.9053 cm^3
• 极化性: 37.14937 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.52
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 2