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

• ChemBase编号: 820449
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCn2nc(nc2C)C)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCCn1nc(nc1C)C)C
• InChI: InChI=1S/C19H24N6O/c1-13-11-14(2)25(22-13)12-17-5-7-18(8-6-17)19(26)20-9-10-24-16(4)21-15(3)23-24/h5-8,11H,9-10,12H2,1-4H3,(H,20,26)
• InChIKey: MLEMNDJECPUPRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6232717
• LogD (pH = 7.4): 1.6269203
• Log P: 1.626967
• 摩尔折射率: 124.5219 cm^3
• 极化性: 37.581085 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: 1.08
• LOG S: -2.69
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6