(2S)-2-acetamido-N-(2-methoxyethyl)-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pentanamide

• ChemBase编号: 780396
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: c1(cn(nc1)C)CN(C(=O)[C@@H](NC(=O)C)CC(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)[C@@H](NC(=O)C)CC(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H28N4O3/c1-12(2)8-15(18-13(3)21)16(22)20(6-7-23-5)11-14-9-17-19(4)10-14/h9-10,12,15H,6-8,11H2,1-5H3,(H,18,21)/t15-/m0/s1
• InChIKey: KMMMAAJIXOJIPR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-(2-methoxyethyl)-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pentanamide
• IUPAC传统名: (2S)-2-acetamido-N-(2-methoxyethyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
• 别名: (2S)-2-(acetylamino)-N-(2-methoxyethyl)-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pentanamide

理论计算性质

JChem

• Acid pKa: 12.806432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23993224
• LogD (pH = 7.4): 0.24001011
• Log P: 0.24001263
• 摩尔折射率: 99.7898 cm^3
• 极化性: 34.13564 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.2
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9