1-(5-chloro-2-methoxyphenyl)-5-(oxolan-3-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 350276
• 分子式: C16H17ClN6O2
• 平均质量: 360.79818
• 单一同位素质量: 360.11015149
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1COCC1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1C1COCC1)Cn1cncn1)Cl
• InChI: InChI=1S/C16H17ClN6O2/c1-24-14-3-2-12(17)6-13(14)23-16(11-4-5-25-8-11)20-15(21-23)7-22-10-18-9-19-22/h2-3,6,9-11H,4-5,7-8H2,1H3
• InChIKey: GSNNDQJAPCMAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-5-(oxolan-3-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-5-(oxolan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(5-chloro-2-methoxyphenyl)-5-(tetrahydrofuran-3-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7136163
• LogD (pH = 7.4): 1.7138553
• Log P: 1.7138584
• 摩尔折射率: 105.499 cm^3
• 极化性: 35.506763 Å^3
• 极化表面积: 79.88 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: 6
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.92
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5