4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 831213
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(Cn2nccc2)c2ccccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C23H23N5O/c1-17-15-18(2)28(26-17)21-11-9-20(10-12-21)23(29)25-22(16-27-14-6-13-24-27)19-7-4-3-5-8-19/h3-15,22H,16H2,1-2H3,(H,25,29)
• InChIKey: SLQXAPDRHJDZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.451606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4766877
• LogD (pH = 7.4): 3.478115
• Log P: 3.4781332
• 摩尔折射率: 125.4112 cm^3
• 极化性: 43.446304 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.52
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6