(2S)-3-hydroxy-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}propanamide

• ChemBase编号: 429899
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@H](C(=O)N)CO
• Canonical SMILES: OC[C@@H](C(=O)N)NC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C12H20N4O3/c1-7(2)4-8-5-10(16(3)15-8)12(19)14-9(6-17)11(13)18/h5,7,9,17H,4,6H2,1-3H3,(H2,13,18)(H,14,19)/t9-/m0/s1
• InChIKey: LIYQTVMIFBKKFV-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}propanamide
• IUPAC传统名: (2S)-3-hydroxy-2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}propanamide
• 别名: N-[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.233133
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.84827393
• LogD (pH = 7.4): -0.848189
• Log P: -0.8481879
• 摩尔折射率: 81.1264 cm^3
• 极化性: 26.469986 Å^3
• 极化表面积: 110.24 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: 3
• Log P: -0.18
• LOG S: -2.31
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 6