(2S)-2-amino-4-[1-(cyclohexylmethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase编号: 557701
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(nn(c1CC[C@@H](C(=O)O)N)CC1CCCCC1)c1ccncc1
• Canonical SMILES: OC(=O)[C@H](CCc1nc(nn1CC1CCCCC1)c1ccncc1)N
• InChI: InChI=1S/C18H25N5O2/c19-15(18(24)25)6-7-16-21-17(14-8-10-20-11-9-14)22-23(16)12-13-4-2-1-3-5-13/h8-11,13,15H,1-7,12,19H2,(H,24,25)/t15-/m0/s1
• InChIKey: CIZFFODQLLODKS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-[1-(cyclohexylmethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC传统名: (2S)-2-amino-4-[2-(cyclohexylmethyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]butanoic acid
• 别名: (2S)-2-amino-4-[1-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]butanoic acid

理论计算性质

JChem

• Acid pKa: 1.425343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2325149
• LogD (pH = 7.4): -0.23266876
• Log P: -0.23061706
• 摩尔折射率: 116.2194 cm^3
• 极化性: 37.121326 Å^3
• 极化表面积: 106.92 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: 2.79
• LOG S: -6.16
• 极化表面积: 106.92 Å^2
• 可自由旋转的化学键: 7