N-(3-ethoxy-2-hydroxypropyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 720343
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(O)COCC
• Canonical SMILES: CCOCC(CNC(=O)c1cc(nn1C)C(C)C)O
• InChI: InChI=1S/C13H23N3O3/c1-5-19-8-10(17)7-14-13(18)12-6-11(9(2)3)15-16(12)4/h6,9-10,17H,5,7-8H2,1-4H3,(H,14,18)
• InChIKey: SQRKPWKOQUJVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxy-2-hydroxypropyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-ethoxy-2-hydroxypropyl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-(3-ethoxy-2-hydroxypropyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.914456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44973657
• LogD (pH = 7.4): 0.44981205
• Log P: 0.44981316
• 摩尔折射率: 84.3615 cm^3
• 极化性: 27.749256 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.7
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7