5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 513180
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c1(c2n(nc(n2)CCOC)CCc2ccccc2)nn(c(c1Cl)C)C
• Canonical SMILES: COCCc1nn(c(n1)c1nn(c(c1Cl)C)C)CCc1ccccc1
• InChI: InChI=1S/C18H22ClN5O/c1-13-16(19)17(22-23(13)2)18-20-15(10-12-25-3)21-24(18)11-9-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3
• InChIKey: NVLYGESOCSFSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-chloro-1,5-dimethylpyrazol-3-yl)-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-3-(2-methoxyethyl)-1-(2-phenylethyl)-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): 3.6483972
• LogD (pH = 7.4): 3.648403
• Log P: 3.648403
• 摩尔折射率: 132.8678 cm^3
• 极化性: 38.041843 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: 2.77
• LOG S: -4.19
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7