(2R)-2-amino-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,4-dimethylpentanamide

• ChemBase编号: 467864
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: n1c(cc([nH]1)CN(C(=O)[C@@H](CC(C)C)N)C)C(C)(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)N)C
• InChI: InChI=1S/C15H28N4O/c1-10(2)7-12(16)14(20)19(6)9-11-8-13(18-17-11)15(3,4)5/h8,10,12H,7,9,16H2,1-6H3,(H,17,18)/t12-/m1/s1
• InChIKey: RSRXELUIJCKOLI-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,4-dimethylpentanamide
• IUPAC传统名: (2R)-2-amino-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,4-dimethylpentanamide
• 别名: N~1~-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N~1~-methyl-D-leucinamide

理论计算性质

JChem

• Acid pKa: 14.4135065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48047897
• LogD (pH = 7.4): 1.1352661
• Log P: 2.1953733
• 摩尔折射率: 82.2579 cm^3
• 极化性: 31.88425 Å^3
• 极化表面积: 75.01 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: 1.87
• LOG S: -2.84
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6