3-{[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-1H-indole

• ChemBase编号: 333675
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1(c(nnc1)Cc1c[nH]c2c1cccc2)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H18N4O/c1-13-7-8-18(24-2)17(9-13)23-12-21-22-19(23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11-12,20H,10H2,1-2H3
• InChIKey: RXTFQVJXSTYTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-1H-indole
• IUPAC传统名: 3-{[4-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]methyl}-1H-indole
• 别名: 3-{[4-(2-methoxy-5-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.232294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1876032
• LogD (pH = 7.4): 3.187872
• Log P: 3.1878753
• 摩尔折射率: 105.9761 cm^3
• 极化性: 37.42314 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.65
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4