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

• ChemBase编号: 332417
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: C(=O)(N(Cc1cn(nc1)C)C(C)C)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N(C(C)C)Cc1cnn(c1)C)N)C
• InChI: InChI=1S/C14H26N4O/c1-10(2)6-13(15)14(19)18(11(3)4)9-12-7-16-17(5)8-12/h7-8,10-11,13H,6,9,15H2,1-5H3/t13-/m1/s1
• InChIKey: VSXWLEZUGKPOGU-CYBMUJFWSA-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-(propan-2-yl)pentanamide
• IUPAC传统名: (2R)-2-amino-N-isopropyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
• 别名: (2R)-2-amino-N-isopropyl-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): -1.433504
• LogD (pH = 7.4): 0.1819743
• Log P: 1.2415245
• 摩尔折射率: 88.4699 cm^3
• 极化性: 30.042534 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 0.91
• LOG S: -1.92
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6