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

• ChemBase编号: 607398
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(c(c2cc(ccc2)C)cccc1)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C19H19N3O/c1-14-5-4-6-16(11-14)17-7-2-3-8-18(17)19(23)20-10-9-15-12-21-22-13-15/h2-8,11-13H,9-10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: GPWYAWWZAHQSOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.268132
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.525386
• LogD (pH = 7.4): 3.5255253
• Log P: 3.5255272
• 摩尔折射率: 93.2655 cm^3
• 极化性: 35.997288 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.89
• LOG S: -3.9
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5