4-(dimethylamino)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

• ChemBase编号: 727252
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1(nccc1CCNC(=O)c1ccc(N(C)C)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)NCCc1ccnn1C
• InChI: InChI=1S/C15H20N4O/c1-18(2)13-6-4-12(5-7-13)15(20)16-10-8-14-9-11-17-19(14)3/h4-7,9,11H,8,10H2,1-3H3,(H,16,20)
• InChIKey: JKHQODOYVYQVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide
• IUPAC传统名: 4-(dimethylamino)-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
• 别名: 4-(dimethylamino)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.715878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2835649
• LogD (pH = 7.4): 1.2878453
• Log P: 1.2879001
• 摩尔折射率: 92.7206 cm^3
• 极化性: 29.825632 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5