4-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]benzamide

• ChemBase编号: 729527
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: c1(cc(C(=O)N)ccc1C)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: Cc1ccc(cc1c1cccc(c1)c1n[nH]cc1)C(=O)N
• InChI: InChI=1S/C17H15N3O/c1-11-5-6-14(17(18)21)10-15(11)12-3-2-4-13(9-12)16-7-8-19-20-16/h2-10H,1H3,(H2,18,21)(H,19,20)
• InChIKey: XVXKJMSCFNIGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]benzamide
• IUPAC传统名: 4-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]benzamide
• 别名: 6-methyl-3'-(1H-pyrazol-3-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.542986
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3216217
• LogD (pH = 7.4): 3.3217905
• Log P: 3.3217926
• 摩尔折射率: 83.7654 cm^3
• 极化性: 33.715492 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.73
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3