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

• ChemBase编号: 499886
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n(ncn1)c1cc2c(cc1)CCC2)[C@@H](NC(=O)C)CCC(=O)N
• Canonical SMILES: CC(=O)N[C@H](c1ncnn1c1ccc2c(c1)CCC2)CCC(=O)N
• InChI: InChI=1S/C17H21N5O2/c1-11(23)21-15(7-8-16(18)24)17-19-10-20-22(17)14-6-5-12-3-2-4-13(12)9-14/h5-6,9-10,15H,2-4,7-8H2,1H3,(H2,18,24)(H,21,23)/t15-/m0/s1
• InChIKey: LEIZGCJPONTBLI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]-4-acetamidobutanamide
• IUPAC传统名: (4S)-4-[2-(2,3-dihydro-1H-inden-5-yl)-1,2,4-triazol-3-yl]-4-acetamidobutanamide
• 别名: (4S)-4-(acetylamino)-4-[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 13.01509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8066671
• LogD (pH = 7.4): 0.8066815
• Log P: 0.80668265
• 摩尔折射率: 90.8257 cm^3
• 极化性: 34.63402 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.44
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6