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

• ChemBase编号: 629462
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(Cc1nc(no1)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1cccc(c1)OC)Cc1onc(n1)C
• InChI: InChI=1S/C17H19N5O3/c1-4-22(10-16-18-11(2)21-25-16)17(23)15-9-14(19-20-15)12-6-5-7-13(8-12)24-3/h5-9H,4,10H2,1-3H3,(H,19,20)
• InChIKey: DDLBIYVUCPDXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.323553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8271645
• LogD (pH = 7.4): 1.8222417
• Log P: 1.8272444
• 摩尔折射率: 93.6508 cm^3
• 极化性: 35.44898 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 0.23
• LOG S: -3.2
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6