1-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}-3-(thiolan-3-yl)urea

• ChemBase编号: 660440
• 分子式: C16H17F3N4OS
• 平均质量: 370.3925896
• 单一同位素质量: 370.10751684
• SMILES: c1(nn(c(c1)c1ccc(NC(=O)NC2CCSC2)cc1)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)c1cc(nn1C)C(F)(F)F)NC1CSCC1
• InChI: InChI=1S/C16H17F3N4OS/c1-23-13(8-14(22-23)16(17,18)19)10-2-4-11(5-3-10)20-15(24)21-12-6-7-25-9-12/h2-5,8,12H,6-7,9H2,1H3,(H2,20,21,24)
• InChIKey: FQGASUKOKBUEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}-3-(thiolan-3-yl)urea
• IUPAC传统名: 1-{4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl}-3-(thiolan-3-yl)urea
• 别名: N-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}-N'-(tetrahydro-3-thienyl)urea

理论计算性质

JChem

• Acid pKa: 13.354134
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9966638
• LogD (pH = 7.4): 2.9966645
• Log P: 2.996665
• 摩尔折射率: 103.7549 cm^3
• 极化性: 34.757404 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.74
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4