1-(cyclohexylmethyl)-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 663865
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1(c(ncn1)CC1COCCC1)CC1CCCCC1
• Canonical SMILES: C1CCC(CC1)Cn1ncnc1CC1CCCOC1
• InChI: InChI=1S/C15H25N3O/c1-2-5-13(6-3-1)10-18-15(16-12-17-18)9-14-7-4-8-19-11-14/h12-14H,1-11H2
• InChIKey: VHEAHQRDMPIPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(oxan-3-ylmethyl)-1,2,4-triazole
• 别名: 1-(cyclohexylmethyl)-5-(tetrahydro-2H-pyran-3-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6387727
• LogD (pH = 7.4): 2.639486
• Log P: 2.6394951
• 摩尔折射率: 87.57 cm^3
• 极化性: 29.268873 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.15
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4