5-methyl-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-indole

• ChemBase编号: 450286
• 分子式: C16H13N5
• 平均质量: 275.30792
• 单一同位素质量: 275.11709544
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1ccc(c2nnn[nH]2)cc1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C16H13N5/c1-10-2-7-15-13(8-10)14(9-17-15)11-3-5-12(6-4-11)16-18-20-21-19-16/h2-9,17H,1H3,(H,18,19,20,21)
• InChIKey: ZXSYYPSSWMNGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-indole
• IUPAC传统名: 5-methyl-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-indole
• 别名: 5-methyl-3-[4-(1H-tetrazol-5-yl)phenyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 4.2906938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4227302
• LogD (pH = 7.4): 1.9147292
• Log P: 3.5132146
• 摩尔折射率: 94.6841 cm^3
• 极化性: 33.690002 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 3.37
• LOG S: -4.09
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2