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

• ChemBase编号: 470147
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1c(n(nc1C1CCOCC1)CC1CCCCC1)C1CNCC1
• Canonical SMILES: C1CCC(CC1)Cn1nc(nc1C1CCNC1)C1CCOCC1
• InChI: InChI=1S/C18H30N4O/c1-2-4-14(5-3-1)13-22-18(16-6-9-19-12-16)20-17(21-22)15-7-10-23-11-8-15/h14-16,19H,1-13H2
• InChIKey: ABBDFXDPVQAEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-3-(oxan-4-yl)-5-(pyrrolidin-3-yl)-1,2,4-triazole
• 别名: 1-(cyclohexylmethyl)-5-pyrrolidin-3-yl-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: 1
• LogD (pH = 5.5): -0.9057636
• LogD (pH = 7.4): -0.4637924
• Log P: 2.4535184
• 摩尔折射率: 103.3729 cm^3
• 极化性: 35.51112 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 2.21
• LOG S: -2.4
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4