methyl (2S)-2-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)formamido]-3-(1H-imidazol-4-yl)propanoate

• ChemBase编号: 702728
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N[C@H](C(=O)OC)Cc1nc[nH]c1
• Canonical SMILES: COC(=O)[C@H](Cc1nc[nH]c1)NC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C16H22N6O3/c1-25-16(24)13(7-11-8-17-10-18-11)19-15(23)14-9-22(21-20-14)12-5-3-2-4-6-12/h8-10,12-13H,2-7H2,1H3,(H,17,18)(H,19,23)/t13-/m0/s1
• InChIKey: HKNVGRFPQHOYRM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)formamido]-3-(1H-imidazol-4-yl)propanoate
• IUPAC传统名: methyl (2S)-2-[(1-cyclohexyl-1,2,3-triazol-4-yl)formamido]-3-(1H-imidazol-4-yl)propanoate
• 别名: methyl N-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-L-histidinate

理论计算性质

JChem

• Acid pKa: 11.748388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25803837
• LogD (pH = 7.4): 0.98979
• Log P: 1.0399886
• 摩尔折射率: 100.2793 cm^3
• 极化性: 33.993385 Å^3
• 极化表面积: 114.79 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: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 7