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

• ChemBase编号: 663588
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1cc(nn1C)c1ccccc1)CC
• InChI: InChI=1S/C19H23N5O2/c1-4-9-18-20-17(22-26-18)13-24(5-2)19(25)16-12-15(21-23(16)3)14-10-7-6-8-11-14/h6-8,10-12H,4-5,9,13H2,1-3H3
• InChIKey: MFLSEBUPWJIUQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.128111
• LogD (pH = 7.4): 3.1281245
• Log P: 3.1281245
• 摩尔折射率: 111.6315 cm^3
• 极化性: 38.35517 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: 2.73
• LOG S: -4.11
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7