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

• ChemBase编号: 478859
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2ncn[nH]2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1ncn[nH]1
• InChI: InChI=1S/C16H18N6O/c1-11-7-12(2)22(21-11)9-13-3-5-14(6-4-13)16(23)17-8-15-18-10-19-20-15/h3-7,10H,8-9H2,1-2H3,(H,17,23)(H,18,19,20)
• InChIKey: SKICITUARIIUMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.290816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.942608
• LogD (pH = 7.4): 0.89492404
• Log P: 0.94613075
• 摩尔折射率: 100.0914 cm^3
• 极化性: 32.224003 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -4.26
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5