1-(3-chloro-2-methylphenyl)-5-(oxan-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 328254
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: n1(c(nc(n1)Cn1ncnc1)C1OCCCC1)c1c(c(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1C)n1nc(nc1C1CCCCO1)Cn1cncn1
• InChI: InChI=1S/C17H19ClN6O/c1-12-13(18)5-4-6-14(12)24-17(15-7-2-3-8-25-15)21-16(22-24)9-23-11-19-10-20-23/h4-6,10-11,15H,2-3,7-9H2,1H3
• InChIKey: YDAHMEKDHMTNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2-methylphenyl)-5-(oxan-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-2-methylphenyl)-5-(oxan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(3-chloro-2-methylphenyl)-5-(tetrahydro-2H-pyran-2-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1200373
• LogD (pH = 7.4): 3.1202488
• Log P: 3.1202514
• 摩尔折射率: 108.422 cm^3
• 极化性: 36.628284 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.69
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 4