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

• ChemBase编号: 781196
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C17H19N5O2/c1-4-22-12(2)15(10-19-22)17(23)21(3)11-14-9-16(20-24-14)13-5-7-18-8-6-13/h5-10H,4,11H2,1-3H3
• InChIKey: QRLJBZPWHOAZEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0750527
• LogD (pH = 7.4): 1.0798292
• Log P: 1.0798905
• 摩尔折射率: 102.2709 cm^3
• 极化性: 34.657036 Å^3

Provided by Chembridge

• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.41