1-(2-ethoxyethyl)-N,3-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 635563
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C19H23N5O3/c1-4-26-9-8-24-18(10-14(2)21-24)19(25)23(3)13-16-11-17(22-27-16)15-6-5-7-20-12-15/h5-7,10-12H,4,8-9,13H2,1-3H3
• InChIKey: LCDKFDVROPNHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(2-ethoxyethyl)-N,5-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8686046
• LogD (pH = 7.4): 0.8845174
• Log P: 0.8847249
• 摩尔折射率: 112.6337 cm^3
• 极化性: 39.042458 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.46
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 8