1-[(3-chlorophenyl)methyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 689796
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n1(nc(nc1CCc1c([nH]nc1C)C)CCOC)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCc1nc(n(n1)Cc1cccc(c1)Cl)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24ClN5O/c1-13-17(14(2)23-22-13)7-8-19-21-18(9-10-26-3)24-25(19)12-15-5-4-6-16(20)11-15/h4-6,11H,7-10,12H2,1-3H3,(H,22,23)
• InChIKey: QTMZUBQKNNNWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 1-(3-chlorobenzyl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 16.284348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5310056
• LogD (pH = 7.4): 3.535096
• Log P: 3.5351484
• 摩尔折射率: 116.5223 cm^3
• 极化性: 39.077576 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.69
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8