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

• ChemBase编号: 691308
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)c1cc(nn1C)CC(C)C)C
• InChI: InChI=1S/C15H26N4O2/c1-6-10(4)13(14(16)20)17-15(21)12-8-11(7-9(2)3)18-19(12)5/h8-10,13H,6-7H2,1-5H3,(H2,16,20)(H,17,21)/t10-,13-/m0/s1
• InChIKey: JNUYZAKAKRNFPS-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}pentanamide
• IUPAC传统名: (2S,3S)-3-methyl-2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}pentanamide
• 别名: N~2~-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-L-isoleucinamide

理论计算性质

JChem

• Acid pKa: 14.450725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5306996
• LogD (pH = 7.4): 1.5307848
• Log P: 1.5307859
• 摩尔折射率: 93.1793 cm^3
• 极化性: 31.303158 Å^3
• 极化表面积: 90.01 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.65
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 7