2-(dimethylamino)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide

• ChemBase编号: 437044
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(C(=O)NCc2[nH]nc(c2)C)c(N(C)C)cccc1
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C14H18N4O/c1-10-8-11(17-16-10)9-15-14(19)12-6-4-5-7-13(12)18(2)3/h4-8H,9H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: QICCKHQAFGZHOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2341022
• LogD (pH = 7.4): 1.2356151
• Log P: 1.2356344
• 摩尔折射率: 77.2307 cm^3
• 极化性: 27.986393 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.56
• LOG S: -4.0
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3