2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 499684
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1nnc(o1)CC)CC)C)c1ccccc1
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)CC
• InChI: InChI=1S/C20H25N5O2/c1-5-18-21-22-19(27-18)13-24(6-2)20(26)12-17-14(3)23-25(15(17)4)16-10-8-7-9-11-16/h7-11H,5-6,12-13H2,1-4H3
• InChIKey: XOKVKDUNIREFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6267397
• LogD (pH = 7.4): 1.6276301
• Log P: 1.6276414
• 摩尔折射率: 105.7655 cm^3
• 极化性: 39.650387 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7