N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}thian-4-amine

• ChemBase编号: 648329
• 分子式: C17H22FN3S
• 平均质量: 319.4400832
• 单一同位素质量: 319.15184694
• SMILES: n1(nc(c(c1C)CNC1CCSCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC1CCSCC1)C
• InChI: InChI=1S/C17H22FN3S/c1-12-17(11-19-15-7-9-22-10-8-15)13(2)21(20-12)16-5-3-14(18)4-6-16/h3-6,15,19H,7-11H2,1-2H3
• InChIKey: PUIYUHOGXKEZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}thian-4-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}thian-4-amine
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.21326636
• LogD (pH = 7.4): 0.95846045
• Log P: 2.9437068
• 摩尔折射率: 92.0784 cm^3
• 极化性: 35.482246 Å^3
• 极化表面积: 29.85 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: 1
• Log P: 3.03
• LOG S: -3.11
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4