1-ethyl-5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 628924
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(C(=O)N(Cc2ncoc2)Cc2ncoc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(Cc1ncoc1)Cc1ncoc1
• InChI: InChI=1S/C15H17N5O3/c1-3-20-11(2)14(4-18-20)15(21)19(5-12-7-22-9-16-12)6-13-8-23-10-17-13/h4,7-10H,3,5-6H2,1-2H3
• InChIKey: IMOUPEQUJXGANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-ethyl-5-methyl-N,N-bis(1,3-oxazol-4-ylmethyl)-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): -0.2489056
• LogD (pH = 7.4): -0.24886021
• Log P: -0.24885964
• 摩尔折射率: 93.3311 cm^3
• 极化性: 30.28535 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.04
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6