N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 777154
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1)c1ccccc1OC)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H21N5O3/c1-4-16-20-21-17(26-16)12-22(5-2)18(24)13-10-19-23(11-13)14-8-6-7-9-15(14)25-3/h6-11H,4-5,12H2,1-3H3
• InChIKey: ZGTOGNYBHFBHOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1588682
• LogD (pH = 7.4): 1.1588732
• Log P: 1.1588733
• 摩尔折射率: 98.4361 cm^3
• 极化性: 36.624775 Å^3
• 极化表面积: 86.28 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: 0
• Log P: 1.86
• LOG S: -3.38
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7