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

• ChemBase编号: 767278
• 分子式: C13H21N3O5S
• 平均质量: 331.38794
• 单一同位素质量: 331.12019179
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C)C
• InChI: InChI=1S/C13H21N3O5S/c1-4-5-9-8-11(16(2)15-9)12(17)14-10(13(18)19)6-7-22(3,20)21/h8,10H,4-7H2,1-3H3,(H,14,17)(H,18,19)/t10-/m0/s1
• InChIKey: RPXGBWDDTFHFES-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methanesulfonyl-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]butanoic acid
• IUPAC传统名: (2S)-4-methanesulfonyl-2-[(2-methyl-5-propylpyrazol-3-yl)formamido]butanoic acid
• 别名: (2S)-2-{[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}-4-(methylsulfonyl)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.1907687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.213664
• LogD (pH = 7.4): -4.3507695
• Log P: -1.1550596
• 摩尔折射率: 91.8097 cm^3
• 极化性: 31.264206 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.36
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 8