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

• ChemBase编号: 753830
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)c1ccc(Cn2nc(cc2C)C)cc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C20H26N6O/c1-13(2)25-12-21-23-19(25)16(5)22-20(27)18-8-6-17(7-9-18)11-26-15(4)10-14(3)24-26/h6-10,12-13,16H,11H2,1-5H3,(H,22,27)
• InChIKey: AUSYQDZPPHFSPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.959599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8124937
• LogD (pH = 7.4): 1.8153317
• Log P: 1.815368
• 摩尔折射率: 118.9589 cm^3
• 极化性: 39.503605 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.75
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6