N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylthian-4-amine

• ChemBase编号: 835258
• 分子式: C16H20FN3S
• 平均质量: 305.4135032
• 单一同位素质量: 305.13619688
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C16H20FN3S/c1-20(15-5-7-21-8-6-15)11-13-10-18-19-16(13)12-3-2-4-14(17)9-12/h2-4,9-10,15H,5-8,11H2,1H3,(H,18,19)
• InChIKey: KDNCUIHBNGRRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylthian-4-amine
• 别名: N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• Acid pKa: 14.416936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.13465194
• LogD (pH = 7.4): 1.1602665
• Log P: 3.2472644
• 摩尔折射率: 87.7218 cm^3
• 极化性: 34.486126 Å^3
• 极化表面积: 31.92 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: 3.1
• LOG S: -3.07
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4