(2S)-2-cyclopropyl-2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}acetic acid

• ChemBase编号: 400941
• 分子式: C10H14N4O3S
• 平均质量: 270.30816
• 单一同位素质量: 270.07866133
• SMILES: n1c([nH]nc1C)SCC(=O)N[C@@H](C1CC1)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)C1CC1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C10H14N4O3S/c1-5-11-10(14-13-5)18-4-7(15)12-8(9(16)17)6-2-3-6/h6,8H,2-4H2,1H3,(H,12,15)(H,16,17)(H,11,13,14)/t8-/m0/s1
• InChIKey: JYRBDPJPKMKRHG-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-cyclopropyl-2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}acetic acid
• IUPAC传统名: (S)-cyclopropyl({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido})acetic acid
• 别名: (2S)-cyclopropyl({[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0751486
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8314751
• LogD (pH = 7.4): -2.9940193
• Log P: 0.57350665
• 摩尔折射率: 66.4991 cm^3
• 极化性: 25.129847 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.84
• LOG S: -1.89
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6