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

• ChemBase编号: 619312
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N[C@@H](c1ccccc1)C(=O)N)C)C
• InChI: InChI=1S/C17H22N4O2/c1-11(2)9-13-10-14(21(3)20-13)17(23)19-15(16(18)22)12-7-5-4-6-8-12/h4-8,10-11,15H,9H2,1-3H3,(H2,18,22)(H,19,23)/t15-/m0/s1
• InChIKey: XHLMSJWERGBQCB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}-2-phenylacetamide
• IUPAC传统名: (2S)-2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}-2-phenylacetamide
• 别名: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.406375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5663015
• LogD (pH = 7.4): 1.5663861
• Log P: 1.5663872
• 摩尔折射率: 99.4467 cm^3
• 极化性: 33.51375 Å^3
• 极化表面积: 90.01 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.16
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6