1,5-dimethyl-3-{[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1H-indazole

• ChemBase编号: 820421
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c1(nnn(c1)Cc1nn(c2c1cc(cc2)C)C)c1c(ccs1)C
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1nnc(c1)c1sccc1C)nn2C
• InChI: InChI=1S/C17H17N5S/c1-11-4-5-16-13(8-11)14(19-21(16)3)9-22-10-15(18-20-22)17-12(2)6-7-23-17/h4-8,10H,9H2,1-3H3
• InChIKey: HIWOYXUQKYIVOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-{[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-{[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]methyl}indazole
• 别名: 1,5-dimethyl-3-{[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]methyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.109948
• LogD (pH = 7.4): 4.109979
• Log P: 4.1099796
• 摩尔折射率: 114.3764 cm^3
• 极化性: 36.842346 Å^3
• 极化表面积: 48.53 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: 3.61
• LOG S: -4.64
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3