2-(4-phenylphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 641397
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1[nH]cc(c1)CCNC(=O)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)c1ccccc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C19H19N3O/c23-19(20-11-10-16-13-21-22-14-16)12-15-6-8-18(9-7-15)17-4-2-1-3-5-17/h1-9,13-14H,10-12H2,(H,20,23)(H,21,22)
• InChIKey: XVAKYDQNQIXNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-phenylphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-biphenyl-4-yl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.279345
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9921303
• LogD (pH = 7.4): 2.9922695
• Log P: 2.9922712
• 摩尔折射率: 92.2757 cm^3
• 极化性: 36.296875 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.62
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6