1-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea

• ChemBase编号: 317467
• 分子式: C16H19FN4O3S
• 平均质量: 366.4104632
• 单一同位素质量: 366.11618971
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cn(nc2)Cc2cc(F)ccc2)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)Cc1cccc(c1)F)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19FN4O3S/c17-14-3-1-2-12(6-14)9-21-10-15(8-19-21)20-16(22)18-7-13-4-5-25(23,24)11-13/h1-3,6,8,10,13H,4-5,7,9,11H2,(H2,18,20,22)
• InChIKey: OSILOAKNSUPEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea
• IUPAC传统名: 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-{1-[(3-fluorophenyl)methyl]pyrazol-4-yl}urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.410948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29373538
• LogD (pH = 7.4): 0.29371354
• Log P: 0.29375398
• 摩尔折射率: 104.175 cm^3
• 极化性: 35.105457 Å^3
• 极化表面积: 93.09 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: 2
• Log P: 0.19
• LOG S: -3.34
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5