N-[3-(dimethylamino)propyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 471324
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(C(=O)c1cc([nH]n1)COc1ccccc1)CCCN(C)C
• InChI: InChI=1S/C17H24N4O2/c1-20(2)10-7-11-21(3)17(22)16-12-14(18-19-16)13-23-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H,18,19)
• InChIKey: JEGSMHJAOLPLCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.153566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7968262
• LogD (pH = 7.4): -0.3658044
• Log P: 1.1982913
• 摩尔折射率: 92.083 cm^3
• 极化性: 34.663548 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.06
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8