2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]acetamide

• ChemBase编号: 830581
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c([nH]nc1C)C)CC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N4O2/c1-11-16(12(2)22-21-11)8-18(24)20-14(10-23)7-13-9-19-17-6-4-3-5-15(13)17/h3-6,9,14,19,23H,7-8,10H2,1-2H3,(H,20,24)(H,21,22)/t14-/m0/s1
• InChIKey: VATKEDQTWUKQRE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.70059
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.1413257
• LogD (pH = 7.4): 1.1443655
• Log P: 1.1444044
• 摩尔折射率: 93.9297 cm^3
• 极化性: 36.486588 Å^3
• 极化表面积: 93.8 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: 4
• Log P: 1.04
• LOG S: -2.47
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6