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

• ChemBase编号: 729396
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1(c(nc(n1)CC(=O)N)[C@@H](NC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CN[C@H](c1nc(nn1C1Cc2c(C1)cccc2)CC(=O)N)C
• InChI: InChI=1S/C16H21N5O/c1-10(18-2)16-19-15(9-14(17)22)20-21(16)13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13,18H,7-9H2,1-2H3,(H2,17,22)/t10-/m0/s1
• InChIKey: CGUFSHOCIBPNEN-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59178406
• LogD (pH = 7.4): 1.0915865
• Log P: 1.5333468
• 摩尔折射率: 96.3425 cm^3
• 极化性: 32.347557 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.8
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5