N-(1-{2-[3-(carbamoylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-1H-indol-3-yl}propan-2-yl)acetamide

• ChemBase编号: 326627
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2c(c3c([nH]2)cccc3)CC(NC(=O)C)C)nc(nn1CC)CC(=O)N
• Canonical SMILES: CCn1nc(nc1c1[nH]c2c(c1CC(NC(=O)C)C)cccc2)CC(=O)N
• InChI: InChI=1S/C19H24N6O2/c1-4-25-19(23-17(24-25)10-16(20)27)18-14(9-11(2)21-12(3)26)13-7-5-6-8-15(13)22-18/h5-8,11,22H,4,9-10H2,1-3H3,(H2,20,27)(H,21,26)
• InChIKey: GBWGEDXNWQTSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[3-(carbamoylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-1H-indol-3-yl}propan-2-yl)acetamide
• IUPAC传统名: N-(1-{2-[5-(carbamoylmethyl)-2-ethyl-1,2,4-triazol-3-yl]-1H-indol-3-yl}propan-2-yl)acetamide
• 别名: 2-(5-{3-[2-(acetylamino)propyl]-1H-indol-2-yl}-1-ethyl-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.008579
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3159093
• LogD (pH = 7.4): 1.3159189
• Log P: 1.31592
• 摩尔折射率: 124.8314 cm^3
• 极化性: 40.628246 Å^3
• 极化表面积: 118.69 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: 3
• Log P: -0.14
• LOG S: -3.08
• 极化表面积: 118.69 Å^2
• 可自由旋转的化学键: 7