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

• ChemBase编号: 344063
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nnn(c1)C)NC(=O)c1cc(Cn2nc(cc2C)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C16H18N6O/c1-11-7-12(2)22(19-11)9-13-5-4-6-14(8-13)16(23)17-15-10-21(3)20-18-15/h4-8,10H,9H2,1-3H3,(H,17,23)
• InChIKey: YUQUZGULTZKOTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.187069
• LogD (pH = 7.4): 2.189802
• Log P: 2.189837
• 摩尔折射率: 112.4226 cm^3
• 极化性: 32.33507 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.15
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4