(2R)-2-amino-3-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)propanamide

• ChemBase编号: 716183
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H27N5O/c1-14(2)11-25(13-15-9-23-24(3)12-15)20(26)18(21)8-16-10-22-19-7-5-4-6-17(16)19/h4-7,9-10,12,14,18,22H,8,11,13,21H2,1-3H3/t18-/m1/s1
• InChIKey: OWFWCTYOPQXOCC-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)propanamide
• IUPAC传统名: (2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: (2R)-2-amino-3-(1H-indol-3-yl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.13858187
• LogD (pH = 7.4): 1.5558801
• Log P: 2.213423
• 摩尔折射率: 115.0786 cm^3
• 极化性: 41.175613 Å^3
• 极化表面积: 79.94 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: 1.82
• LOG S: -3.33
• 极化表面积: 79.94 Å^2
• 可自由旋转的化学键: 7