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

• ChemBase编号: 734589
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)CC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1c1cccc(c1)OC)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H21N5O3/c1-4-15-20-21-16(26-15)11-23(5-2)18(24)14-10-19-22-17(14)12-7-6-8-13(9-12)25-3/h6-10H,4-5,11H2,1-3H3,(H,19,22)
• InChIKey: NMDLGSBYRPAWIO-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]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.576118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4102873
• LogD (pH = 7.4): 1.4100269
• Log P: 1.4103144
• 摩尔折射率: 98.526 cm^3
• 极化性: 37.285484 Å^3
• 极化表面积: 97.14 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: 1.08
• LOG S: -2.71
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7