1-(cyclohexylmethyl)-5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 322341
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(c2n(ncn2)CC2CCCCC2)cc(c2c(nn(c2C)C)C)nn1C
• Canonical SMILES: Cc1nn(c(c1c1nn(c(c1)c1ncnn1CC1CCCCC1)C)C)C
• InChI: InChI=1S/C19H27N7/c1-13-18(14(2)24(3)22-13)16-10-17(25(4)23-16)19-20-12-21-26(19)11-15-8-6-5-7-9-15/h10,12,15H,5-9,11H2,1-4H3
• InChIKey: ZQDIAEPZUIYRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazol-3-yl]-1,2,4-triazole
• 别名: 5-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.992314
• LogD (pH = 7.4): 2.9933548
• Log P: 2.9933681
• 摩尔折射率: 147.1718 cm^3
• 极化性: 40.231316 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4