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

• ChemBase编号: 396739
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1(c(nc(n1)CCOC)CCn1nccc1C)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCc1nn(c(n1)CCn1nccc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN5O/c1-14-6-9-20-23(14)10-7-18-21-17(8-11-25-2)22-24(18)13-15-4-3-5-16(19)12-15/h3-6,9,12H,7-8,10-11,13H2,1-2H3
• InChIKey: WOMCDGZAOJHRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(3-chlorobenzyl)-3-(2-methoxyethyl)-5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-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): 3.0179656
• LogD (pH = 7.4): 3.018646
• Log P: 3.0186548
• 摩尔折射率: 122.0222 cm^3
• 极化性: 37.31751 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 2.74
• LOG S: -4.16
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 8