(2S)-2-acetamido-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pentanamide

• ChemBase编号: 553440
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(cc([nH]1)CN(C(=O)[C@@H](NC(=O)C)CC(C)C)C)c1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)NC(=O)C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)10-18(20-14(3)24)19(25)23(4)12-16-11-17(22-21-16)15-8-6-5-7-9-15/h5-9,11,13,18H,10,12H2,1-4H3,(H,20,24)(H,21,22)/t18-/m0/s1
• InChIKey: NVCGOAPIYAIBAI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pentanamide
• IUPAC传统名: (2S)-2-acetamido-N,4-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]pentanamide
• 别名: N~2~-acetyl-N~1~-methyl-N~1~-[(3-phenyl-1H-pyrazol-5-yl)methyl]-L-leucinamide

理论计算性质

JChem

• Acid pKa: 12.873141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1162593
• LogD (pH = 7.4): 2.116386
• Log P: 2.1163888
• 摩尔折射率: 98.172 cm^3
• 极化性: 38.91546 Å^3
• 极化表面积: 78.09 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: 1.89
• LOG S: -3.31
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7