3-[3-(cyclopropylmethyl)-5-[(2,3-difluorophenyl)methyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 832847
• 分子式: C17H19F2N3O2S
• 平均质量: 367.4134664
• 单一同位素质量: 367.1166043
• SMILES: n1(c(nc(n1)CC1CC1)Cc1c(c(F)ccc1)F)C1CS(=O)(=O)CC1
• Canonical SMILES: Fc1cccc(c1F)Cc1nc(nn1C1CCS(=O)(=O)C1)CC1CC1
• InChI: InChI=1S/C17H19F2N3O2S/c18-14-3-1-2-12(17(14)19)9-16-20-15(8-11-4-5-11)21-22(16)13-6-7-25(23,24)10-13/h1-3,11,13H,4-10H2
• InChIKey: JLPDWRWQVVLZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(cyclopropylmethyl)-5-[(2,3-difluorophenyl)methyl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(cyclopropylmethyl)-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 3-(cyclopropylmethyl)-5-(2,3-difluorobenzyl)-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.92
• 极化表面积: 64.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.245724
• LogD (pH = 7.4): 2.2459404
• Log P: 2.2459433
• 摩尔折射率: 100.8806 cm^3
• 极化性: 34.456173 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5