5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 323044
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c2cc(no2)C(=O)NCc2cc3c(c([nH]c3cc2)CC)C)c(n(nc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C21H23N5O2/c1-5-17-12(2)15-8-14(6-7-18(15)24-17)10-22-21(27)19-9-20(28-25-19)16-11-23-26(4)13(16)3/h6-9,11,24H,5,10H2,1-4H3,(H,22,27)
• InChIKey: WZSUWBHRNCZAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.665756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0512583
• LogD (pH = 7.4): 3.0513427
• Log P: 3.051346
• 摩尔折射率: 120.5839 cm^3
• 极化性: 42.45612 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.25
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5