1-methyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 665697
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCOc1nonc1C
• InChI: InChI=1S/C13H19N5O3/c1-8(2)10-7-11(18(4)15-10)12(19)14-5-6-20-13-9(3)16-21-17-13/h7-8H,5-6H2,1-4H3,(H,14,19)
• InChIKey: ONCKOAPGILVPGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7289616
• LogD (pH = 7.4): 0.7290372
• Log P: 0.72903824
• 摩尔折射率: 88.4347 cm^3
• 极化性: 28.149319 Å^3
• 极化表面积: 95.07 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: 2.11
• LOG S: -3.14
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6