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

• ChemBase编号: 540220
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: c1(nc(n(n1)C)CCc1c[nH]c2c1cccc2)Cn1ncnc1
• Canonical SMILES: Cn1nc(nc1CCc1c[nH]c2c1cccc2)Cn1cncn1
• InChI: InChI=1S/C16H17N7/c1-22-16(20-15(21-22)9-23-11-17-10-19-23)7-6-12-8-18-14-5-3-2-4-13(12)14/h2-5,8,10-11,18H,6-7,9H2,1H3
• InChIKey: DAIKACIFHRXBET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.170069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0093808
• LogD (pH = 7.4): 2.009776
• Log P: 2.0097814
• 摩尔折射率: 111.1864 cm^3
• 极化性: 33.613228 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.14
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5