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

• ChemBase编号: 351004
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCc2ncnn2C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C17H20N6O/c1-12-10-13(2)23(21-12)15-6-4-14(5-7-15)17(24)18-9-8-16-19-11-20-22(16)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,24)
• InChIKey: XNKQIDRNSXSDLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.406702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2388875
• LogD (pH = 7.4): 1.2402871
• Log P: 1.240305
• 摩尔折射率: 104.8525 cm^3
• 极化性: 34.727985 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.56
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5