3-(2-methylpropyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 689414
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(C(=O)N(Cc2ncoc2)Cc2ncoc2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1cc([nH]n1)C(=O)N(Cc1ncoc1)Cc1ncoc1)C
• InChI: InChI=1S/C16H19N5O3/c1-11(2)3-12-4-15(20-19-12)16(22)21(5-13-7-23-9-17-13)6-14-8-24-10-18-14/h4,7-11H,3,5-6H2,1-2H3,(H,19,20)
• InChIKey: RUKWPAGUNRPICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-methylpropyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.739849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5544502
• LogD (pH = 7.4): 0.55265576
• Log P: 0.5545899
• 摩尔折射率: 86.4623 cm^3
• 极化性: 32.18667 Å^3
• 极化表面积: 101.05 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.49
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7