1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-methylurea

• ChemBase编号: 484077
• 分子式: C16H19FN4O4S
• 平均质量: 382.4098632
• 单一同位素质量: 382.11110433
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)Nc2cn(nc2)Cc2c(F)cccc2)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)Nc1cnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H19FN4O4S/c1-20(14-9-26(24,25)10-15(14)22)16(23)19-12-6-18-21(8-12)7-11-4-2-3-5-13(11)17/h2-6,8,14-15,22H,7,9-10H2,1H3,(H,19,23)/t14-,15-/m1/s1
• InChIKey: YFCKHVBEKULHAX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-methylurea
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-methylurea
• 别名: N'-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.295051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2904319
• LogD (pH = 7.4): -0.29046595
• Log P: -0.29041317
• 摩尔折射率: 104.358 cm^3
• 极化性: 35.78617 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.73
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4