N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 506130
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(C(=O)NC(c2n(ncc2)C)COC)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(c1ccnn1C)COC)C
• InChI: InChI=1S/C15H23N5O2/c1-5-8-20-9-12(11(2)18-20)15(21)17-13(10-22-4)14-6-7-16-19(14)3/h6-7,9,13H,5,8,10H2,1-4H3,(H,17,21)
• InChIKey: HJCWKWOITYJKDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.543176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57101274
• LogD (pH = 7.4): 0.5712454
• Log P: 0.5712486
• 摩尔折射率: 106.9078 cm^3
• 极化性: 31.595789 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 0.91
• LOG S: -2.2
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7