N-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-methylthian-4-amine

• ChemBase编号: 401373
• 分子式: C16H20FN3S
• 平均质量: 305.4135032
• 单一同位素质量: 305.13619688
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C16H20FN3S/c1-19(15-5-9-21-10-6-15)12-13-11-14(17)3-4-16(13)20-8-2-7-18-20/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3
• InChIKey: VAFBIGZKTSTZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-N-methylthian-4-amine
• 别名: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.32700396
• LogD (pH = 7.4): 1.1062348
• Log P: 2.9958231
• 摩尔折射率: 87.6319 cm^3
• 极化性: 33.79981 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.02
• LOG S: -3.0
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4