N-[2-(dimethylamino)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 374235
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: C(=O)(N(CCN(C)C)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1cc[nH]n1)CCN(C)C
• InChI: InChI=1S/C15H20N4O/c1-18(2)10-11-19(3)15(20)13-6-4-12(5-7-13)14-8-9-16-17-14/h4-9H,10-11H2,1-3H3,(H,16,17)
• InChIKey: WYTNLGVCCDECRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2276984
• LogD (pH = 7.4): 0.52775913
• Log P: 1.6271424
• 摩尔折射率: 81.4005 cm^3
• 极化性: 31.66497 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.6
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5