(2S)-3-(1H-imidazol-4-yl)-2-{[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]formamido}propanamide

• ChemBase编号: 443843
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@H](C(=O)N)Cc1nc[nH]c1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1[nH]nc(c1)c1ccc(s1)C)Cc1c[nH]cn1
• InChI: InChI=1S/C15H16N6O2S/c1-8-2-3-13(24-8)10-5-12(21-20-10)15(23)19-11(14(16)22)4-9-6-17-7-18-9/h2-3,5-7,11H,4H2,1H3,(H2,16,22)(H,17,18)(H,19,23)(H,20,21)/t11-/m0/s1
• InChIKey: GGVVSHNBNWUFFF-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-imidazol-4-yl)-2-{[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]formamido}propanamide
• IUPAC传统名: (2S)-3-(1H-imidazol-4-yl)-2-{[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]formamido}propanamide
• 别名: N-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-L-histidinamide

理论计算性质

JChem

• Acid pKa: 8.983349
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.24713314
• LogD (pH = 7.4): 0.4740943
• Log P: 0.5353165
• 摩尔折射率: 89.7051 cm^3
• 极化性: 34.5411 Å^3
• 极化表面积: 129.55 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: 4
• 质子供体: 4
• Log P: -0.42
• LOG S: -2.66
• 极化表面积: 129.55 Å^2
• 可自由旋转的化学键: 6