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

• ChemBase编号: 718980
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)CC(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C15H23N5O2/c1-6-20(9-14-16-11(4)22-18-14)15(21)13-8-12(7-10(2)3)17-19(13)5/h8,10H,6-7,9H2,1-5H3
• InChIKey: PJFHKUHBEJKQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-ethyl-3-isobutyl-1-methyl-N-[(5-methyl-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): 1.592632
• LogD (pH = 7.4): 1.5927148
• Log P: 1.5927157
• 摩尔折射率: 96.0074 cm^3
• 极化性: 31.070316 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.54
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6