1-ethyl-N,3,5-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 576750
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-5-23-13(3)17(12(2)20-23)18(24)22(4)11-15-10-16(21-25-15)14-6-8-19-9-7-14/h6-10H,5,11H2,1-4H3
• InChIKey: DYKPHWWPPUCLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,3,5-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N,3,5-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-N,3,5-trimethyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2060119
• LogD (pH = 7.4): 1.2111942
• Log P: 1.2112607
• 摩尔折射率: 106.8624 cm^3
• 极化性: 36.4171 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.08
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5