(2R)-2-amino-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide

• ChemBase编号: 484617
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: N(C(=O)[C@@H](CC(C)C)N)(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)[C@@H](CC(C)C)N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H28N4O/c1-11(2)6-14(16)15(20)19(8-12(3)4)10-13-7-17-18(5)9-13/h7,9,11-12,14H,6,8,10,16H2,1-5H3/t14-/m1/s1
• InChIKey: ADZITEXOLOHPNC-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)pentanamide
• IUPAC传统名: (2R)-2-amino-4-methyl-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
• 别名: (2R)-2-amino-N-isobutyl-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pentanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9627563
• LogD (pH = 7.4): 0.6526166
• Log P: 1.7124447
• 摩尔折射率: 93.0467 cm^3
• 极化性: 31.884096 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 1.87
• LOG S: -2.84
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 7