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

• ChemBase编号: 670892
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)Cc1nonc1C
• InChI: InChI=1S/C13H19N5O2/c1-8(2)10-6-12(18(5)14-10)13(19)17(4)7-11-9(3)15-20-16-11/h6,8H,7H2,1-5H3
• InChIKey: UCLMBVXUTZYPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-N,1-dimethyl-N-[(4-methyl-1,2,5-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): 0.5200785
• LogD (pH = 7.4): 0.52015126
• Log P: 0.52015215
• 摩尔折射率: 86.5561 cm^3
• 极化性: 27.415949 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.96
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4