3-[ethyl({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 517414
• 分子式: C16H20FN3O2S
• 平均质量: 337.4123032
• 单一同位素质量: 337.12602612
• SMILES: S1(=O)(=O)CC(N(Cc2c(n3nccc3)ccc(c2)F)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C16H20FN3O2S/c1-2-19(15-6-9-23(21,22)12-15)11-13-10-14(17)4-5-16(13)20-8-3-7-18-20/h3-5,7-8,10,15H,2,6,9,11-12H2,1H3
• InChIKey: SJLIGCKFAFPWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03015696
• LogD (pH = 7.4): 1.1845232
• Log P: 1.2800546
• 摩尔折射率: 88.4784 cm^3
• 极化性: 34.934834 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.17
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5