1,5-dimethyl-3-{[2-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}-1H-indazole

• ChemBase编号: 671994
• 分子式: C17H16N4S
• 平均质量: 308.40074
• 单一同位素质量: 308.10956753
• SMILES: c1(nn(c2c1cc(cc2)C)C)Cn1c(c2cscc2)ncc1
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1ccnc1c1cscc1)nn2C
• InChI: InChI=1S/C17H16N4S/c1-12-3-4-16-14(9-12)15(19-20(16)2)10-21-7-6-18-17(21)13-5-8-22-11-13/h3-9,11H,10H2,1-2H3
• InChIKey: CFWVUMSEZZCNKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-{[2-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-{[2-(thiophen-3-yl)imidazol-1-yl]methyl}indazole
• 别名: 1,5-dimethyl-3-{[2-(3-thienyl)-1H-imidazol-1-yl]methyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1617653
• LogD (pH = 7.4): 3.6359994
• Log P: 3.6497684
• 摩尔折射率: 110.4796 cm^3
• 极化性: 35.273773 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.12
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3