2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 469087
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(nc(nc1CCCn1ncnc1)CC(=O)N)c1cc2c(cc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCCn1cncn1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H21N7O/c19-16(26)10-17-22-18(5-2-8-24-12-20-11-21-24)25(23-17)15-7-6-13-3-1-4-14(13)9-15/h6-7,9,11-12H,1-5,8,10H2,(H2,19,26)
• InChIKey: HGOTVQVXCJDUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-5-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.601536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7705067
• LogD (pH = 7.4): 1.770842
• Log P: 1.7708462
• 摩尔折射率: 110.7372 cm^3
• 极化性: 36.948116 Å^3
• 极化表面积: 104.51 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.69
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 7