N-(1,1-dioxo-1λ6-thiolan-3-yl)-1-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 646145
• 分子式: C17H19FN4O3S
• 平均质量: 378.4211632
• 单一同位素质量: 378.11618971
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)Cc1ccc(cc1)F)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H19FN4O3S/c1-2-8-22(15-7-9-26(24,25)12-15)17(23)16-11-21(20-19-16)10-13-3-5-14(18)6-4-13/h2-6,11,15H,1,7-10,12H2
• InChIKey: FKIXIVRTNVYPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0825812
• LogD (pH = 7.4): 1.0825813
• Log P: 1.0825813
• 摩尔折射率: 106.3609 cm^3
• 极化性: 36.334034 Å^3
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.65
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 6