5-[1-tert-butyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-2-methylpyrimidine

• ChemBase编号: 315570
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(n(nc1c1occc1)C(C)(C)C)c1cnc(nc1)C
• Canonical SMILES: Cc1ncc(cn1)c1nc(nn1C(C)(C)C)c1ccco1
• InChI: InChI=1S/C15H17N5O/c1-10-16-8-11(9-17-10)14-18-13(12-6-5-7-21-12)19-20(14)15(2,3)4/h5-9H,1-4H3
• InChIKey: HQKXYIFIKCYPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-tert-butyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-2-methylpyrimidine
• IUPAC传统名: 5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-methylpyrimidine
• 别名: 5-[1-tert-butyl-3-(2-furyl)-1H-1,2,4-triazol-5-yl]-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6370807
• LogD (pH = 7.4): 2.6371229
• Log P: 2.6371233
• 摩尔折射率: 112.1334 cm^3
• 极化性: 30.948256 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.24
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3