1-ethyl-3-(2-methylpropyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 695274
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1coc(n1)c1ccccc1)CC(C)C
• InChI: InChI=1S/C20H24N4O2/c1-4-24-18(11-16(23-24)10-14(2)3)19(25)21-12-17-13-26-20(22-17)15-8-6-5-7-9-15/h5-9,11,13-14H,4,10,12H2,1-3H3,(H,21,25)
• InChIKey: ZWQYJZWDYSVNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.153575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0882492
• LogD (pH = 7.4): 3.0883305
• Log P: 3.0883317
• 摩尔折射率: 121.832 cm^3
• 极化性: 38.552395 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.54
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7