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

• ChemBase编号: 678087
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCn2cnnc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCn1cnnc1
• InChI: InChI=1S/C16H18N6O/c1-12-9-13(2)22(20-12)15-5-3-14(4-6-15)16(23)17-7-8-21-10-18-19-11-21/h3-6,9-11H,7-8H2,1-2H3,(H,17,23)
• InChIKey: SIROODPLAFJFIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.91
• LOG S: -2.24
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.40920055
• LogD (pH = 7.4): 0.41076744
• Log P: 0.41078743
• 摩尔折射率: 90.2927 cm^3
• 极化性: 32.977726 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
• Acid pKa: 15.390815
• 质子受体: 4
• 质子供体: 1