N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(dimethylamino)-N-methylbenzamide

• ChemBase编号: 626397
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(C(N(C(=O)c2cc(N(C)C)ccc2)C)C)c([nH]nc1C)C
• Canonical SMILES: CN(c1cccc(c1)C(=O)N(C(c1c(C)n[nH]c1C)C)C)C
• InChI: InChI=1S/C17H24N4O/c1-11-16(12(2)19-18-11)13(3)21(6)17(22)14-8-7-9-15(10-14)20(4)5/h7-10,13H,1-6H3,(H,18,19)
• InChIKey: HFWGGXHXVHIPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(dimethylamino)-N-methylbenzamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(dimethylamino)-N-methylbenzamide
• 别名: 3-(dimethylamino)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1454678
• LogD (pH = 7.4): 2.1553192
• Log P: 2.1554458
• 摩尔折射率: 91.8184 cm^3
• 极化性: 33.427605 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.92
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4