2-{4-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 854364
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(n(nc(n1)C)c1cc2c(cc1)CCC2)c1nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)c1nc(nn1c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C16H19N7/c1-11-18-16(15-10-22(8-7-17)21-19-15)23(20-11)14-6-5-12-3-2-4-13(12)9-14/h5-6,9-10H,2-4,7-8,17H2,1H3
• InChIKey: HJSJGHQHMKTFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[2-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,2,3-triazol-1-yl}ethanamine
• 别名: (2-{4-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89862543
• LogD (pH = 7.4): 0.0720985
• Log P: 2.2649853
• 摩尔折射率: 111.0392 cm^3
• 极化性: 34.271774 Å^3
• 极化表面积: 87.44 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.12
• 极化表面积: 87.44 Å^2
• 可自由旋转的化学键: 4