4-chloro-1-methyl-3-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)-1H-indazole

• ChemBase编号: 734976
• 分子式: C14H14ClN9S
• 平均质量: 375.83926
• 单一同位素质量: 375.07814017
• SMILES: c1(c2nnn(c2)CCSc2n(nnn2)C)nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: Cn1nnnc1SCCn1nnc(c1)c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C14H14ClN9S/c1-22-11-5-3-4-9(15)12(11)13(18-22)10-8-24(20-16-10)6-7-25-14-17-19-21-23(14)2/h3-5,8H,6-7H2,1-2H3
• InChIKey: YTUUFAYFQITGPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-3-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)-1H-indazole
• IUPAC传统名: 4-chloro-1-methyl-3-(1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,2,3-triazol-4-yl)indazole
• 别名: 4-chloro-1-methyl-3-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-1,2,3-triazol-4-yl)-1H-indazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7239063
• LogD (pH = 7.4): 2.7239072
• Log P: 2.7239072
• 摩尔折射率: 131.7475 cm^3
• 极化性: 38.298508 Å^3
• 极化表面积: 92.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 92.13 Å^2
• 可自由旋转的化学键: 5