N-(1,1-dioxo-1λ6-thiolan-3-yl)-1-(3-phenylpropyl)-N-(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 315238
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)CCCc1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H24N4O3S/c1-2-11-23(17-10-13-27(25,26)15-17)19(24)18-14-22(21-20-18)12-6-9-16-7-4-3-5-8-16/h2-5,7-8,14,17H,1,6,9-13,15H2
• InChIKey: CEJCHVGAWKRIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-(3-phenylpropyl)-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-(3-phenylpropyl)-N-(prop-2-en-1-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-1-(3-phenylpropyl)-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): 1.673109
• LogD (pH = 7.4): 1.6731092
• Log P: 1.6731092
• 摩尔折射率: 115.5005 cm^3
• 极化性: 40.19211 Å^3
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.7
• LOG S: -3.35
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 8