2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(1H-indol-6-ylmethyl)acetamide

• ChemBase编号: 762980
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1cc2[nH]ccc2cc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H21N5O2/c1-15-24-26(21(28)25(15)13-16-5-3-2-4-6-16)14-20(27)23-12-17-7-8-18-9-10-22-19(18)11-17/h2-11,22H,12-14H2,1H3,(H,23,27)
• InChIKey: WQXJBSIEMSBEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(1H-indol-6-ylmethyl)acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(1H-indol-6-ylmethyl)acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(1H-indol-6-ylmethyl)acetamide

理论计算性质

JChem

• Log P: 2.3299186
• 摩尔折射率: 106.0742 cm^3
• 极化性: 41.559937 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.118481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3299186
• LogD (pH = 7.4): 2.3299186

Provided by Chembridge

• Log P: 0.44
• LOG S: -2.31
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2