3-methyl-N-{2-[methyl(phenyl)amino]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 330557
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCN(c1ccccc1)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCN(c1ccccc1)C)C
• InChI: InChI=1S/C17H24N4O/c1-4-11-21-13-16(14(2)19-21)17(22)18-10-12-20(3)15-8-6-5-7-9-15/h5-9,13H,4,10-12H2,1-3H3,(H,18,22)
• InChIKey: VJYDGJMQXBUYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-[methyl(phenyl)amino]ethyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{2-[methyl(phenyl)amino]ethyl}-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-{2-[methyl(phenyl)amino]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.353263
• LogD (pH = 7.4): 2.3953238
• Log P: 2.3958874
• 摩尔折射率: 101.3182 cm^3
• 极化性: 33.4385 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7