4-[3-cyclopentyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1λ6-thiane-1,1-dione

• ChemBase编号: 681686
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1(nc(nc1C1CCS(=O)(=O)CC1)C1CCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1CCS(=O)(=O)CC1)C1CCCC1
• InChI: InChI=1S/C19H25N3O3S/c1-25-17-9-5-4-8-16(17)22-19(15-10-12-26(23,24)13-11-15)20-18(21-22)14-6-2-3-7-14/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3
• InChIKey: DUYSBEYGBDGRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopentyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[5-cyclopentyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• 别名: 3-cyclopentyl-5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1-(2-methoxyphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.713405
• LogD (pH = 7.4): 2.7134237
• Log P: 2.713424
• 摩尔折射率: 101.8285 cm^3
• 极化性: 40.101807 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4