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

• ChemBase编号: 339666
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCC1OCCN(C1)C
• InChI: InChI=1S/C15H26N4O2/c1-4-7-19-12(2)14(10-17-19)15(20)16-6-5-13-11-18(3)8-9-21-13/h10,13H,4-9,11H2,1-3H3,(H,16,20)
• InChIKey: FWMDEUGZDJFIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.769799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2197622
• LogD (pH = 7.4): 0.26496366
• Log P: 0.47418478
• 摩尔折射率: 94.988 cm^3
• 极化性: 31.578472 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6