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

• ChemBase编号: 777621
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2c(n[nH]c2)c2ccccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-15-12-16(2)27(26-15)20-10-8-18(9-11-20)22(28)23-13-19-14-24-25-21(19)17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: ZMVWTXSWQROGBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5246165
• LogD (pH = 7.4): 3.526027
• Log P: 3.526045
• 摩尔折射率: 111.2002 cm^3
• 极化性: 42.98329 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.13
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5