2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

• ChemBase编号: 521737
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1(nc(c(c1C)CC(=O)NCc1nc(n[nH]1)c1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-15-19(16(2)28(27-15)18-11-7-4-8-12-18)13-21(29)23-14-20-24-22(26-25-20)17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H,23,29)(H,24,25,26)
• InChIKey: VMARQTSSUOZVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.051225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3243442
• LogD (pH = 7.4): 3.2416322
• Log P: 3.3264387
• 摩尔折射率: 124.3996 cm^3
• 极化性: 43.46027 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.66
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6