(2S)-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]-3-(pyridin-4-yl)propanoic acid

• ChemBase编号: 555026
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@H](C(=O)O)Cc1ccncc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@H](C(=O)O)Cc1ccncc1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-4-12-10-14(20(2)19-12)15(21)18-13(16(22)23)9-11-5-7-17-8-6-11/h5-8,10,13H,3-4,9H2,1-2H3,(H,18,21)(H,22,23)/t13-/m0/s1
• InChIKey: IXZNHNUFXFOLCE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• IUPAC传统名: (2S)-2-[(2-methyl-5-propylpyrazol-3-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• 别名: N-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-(4-pyridinyl)-L-alanine

理论计算性质

JChem

• Acid pKa: 3.3046873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5249768
• LogD (pH = 7.4): -2.034545
• Log P: 0.032077935
• 摩尔折射率: 95.674 cm^3
• 极化性: 31.965675 Å^3
• 极化表面积: 97.11 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -1.62
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7