1-{4-[3-(1H-indol-3-ylmethyl)-4H-1,2,4-triazol-4-yl]phenyl}ethan-1-one

• ChemBase编号: 718646
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: n1(c(nnc1)Cc1c[nH]c2c1cccc2)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)n1cnnc1Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16N4O/c1-13(24)14-6-8-16(9-7-14)23-12-21-22-19(23)10-15-11-20-18-5-3-2-4-17(15)18/h2-9,11-12,20H,10H2,1H3
• InChIKey: AAUFEOLVRJXXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(1H-indol-3-ylmethyl)-4H-1,2,4-triazol-4-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(1H-indol-3-ylmethyl)-1,2,4-triazol-4-yl]phenyl}ethanone
• 别名: 1-{4-[3-(1H-indol-3-ylmethyl)-4H-1,2,4-triazol-4-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.023455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3894892
• LogD (pH = 7.4): 2.389769
• Log P: 2.3897727
• 摩尔折射率: 104.8745 cm^3
• 极化性: 36.868687 Å^3
• 极化表面积: 63.57 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: 2.73
• LOG S: -3.84
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4