1-tert-butyl-3-(oxan-4-yl)-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 831617
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(n(nc1C1CCOCC1)C(C)(C)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CC(n1nc(nc1c1cccc(c1)Cn1cccn1)C1CCOCC1)(C)C
• InChI: InChI=1S/C21H27N5O/c1-21(2,3)26-20(23-19(24-26)17-8-12-27-13-9-17)18-7-4-6-16(14-18)15-25-11-5-10-22-25/h4-7,10-11,14,17H,8-9,12-13,15H2,1-3H3
• InChIKey: UILDSHUCLHTPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-(oxan-4-yl)-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-(oxan-4-yl)-5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-triazole
• 别名: 1-tert-butyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-3-(tetrahydro-2H-pyran-4-yl)-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): 3.5243692
• LogD (pH = 7.4): 3.524536
• Log P: 3.524538
• 摩尔折射率: 139.9338 cm^3
• 极化性: 41.05881 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.24
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5