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

• ChemBase编号: 589471
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCCn2nc(nc2C)C)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCCCn1nc(nc1C)C)C
• InChI: InChI=1S/C20H26N6O/c1-14-12-15(2)26(23-14)13-18-6-8-19(9-7-18)20(27)21-10-5-11-25-17(4)22-16(3)24-25/h6-9,12H,5,10-11,13H2,1-4H3,(H,21,27)
• InChIKey: KQJXBLZLSOZACX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6963058
• LogD (pH = 7.4): 1.6999755
• Log P: 1.7000225
• 摩尔折射率: 129.3873 cm^3
• 极化性: 39.419624 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.97
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7