3-{1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 844027
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C16H25N7O2/c1-3-23-14(20-21(2)16(23)25)11-4-6-22(7-5-11)15(24)13(17)8-12-9-18-10-19-12/h9-11,13H,3-8,17H2,1-2H3,(H,18,19)/t13-/m0/s1
• InChIKey: YKCKTFMCYHXRRK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.515243
• LogD (pH = 7.4): -1.407614
• Log P: -0.829864
• 摩尔折射率: 92.5547 cm^3
• 极化性: 35.489388 Å^3
• 极化表面积: 110.92 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: 5
• 质子供体: 2
• Log P: -2.37
• LOG S: -1.02
• 极化表面积: 114.83 Å^2
• 可自由旋转的化学键: 5