{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(thiophen-3-yl)propan-2-yl]amine

• ChemBase编号: 751803
• 分子式: C17H18FN3S
• 平均质量: 315.4083232
• 单一同位素质量: 315.12054681
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(Cc1cscc1)C
• Canonical SMILES: CC(Cc1cscc1)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3S/c1-12(8-13-6-7-22-11-13)19-9-15-10-20-21-17(15)14-2-4-16(18)5-3-14/h2-7,10-12,19H,8-9H2,1H3,(H,20,21)
• InChIKey: DKIJXHCUXWFYTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503518
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0326698
• LogD (pH = 7.4): 2.031098
• Log P: 4.2217073
• 摩尔折射率: 88.8662 cm^3
• 极化性: 34.77978 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.65
• LOG S: -3.61
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6