5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 843678
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nn1C)CCOCC)c1ccc(Cn2nc(cc2C)C)cc1
• Canonical SMILES: CCOCCc1nn(c(n1)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H25N5O/c1-5-25-11-10-18-20-19(23(4)22-18)17-8-6-16(7-9-17)13-24-15(3)12-14(2)21-24/h6-9,12H,5,10-11,13H2,1-4H3
• InChIKey: NIDCCZYTVYYHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-(2-ethoxyethyl)-1-methyl-1,2,4-triazole
• 别名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.970488
• LogD (pH = 7.4): 2.9732785
• Log P: 2.973314
• 摩尔折射率: 133.0201 cm^3
• 极化性: 37.94291 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 2.86
• LOG S: -4.12
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7