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

• ChemBase编号: 820009
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CCCC)CCc1n(cnn1)C
• Canonical SMILES: CCCCn1nc(nc1CCc1nncn1C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N7/c1-3-4-11-26-17(9-10-18-23-21-13-25(18)2)22-19(24-26)15-12-20-16-8-6-5-7-14(15)16/h5-8,12-13,20H,3-4,9-11H2,1-2H3
• InChIKey: KRRRUIXMXPHXHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7493713
• LogD (pH = 7.4): 2.750318
• Log P: 2.7503307
• 摩尔折射率: 125.7634 cm^3
• 极化性: 39.85096 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.16
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7