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

• ChemBase编号: 821829
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(CN1CCOCC1)(C)C
• Canonical SMILES: CC(CN1CCOCC1)(NCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H25FN4O/c1-18(2,13-23-7-9-24-10-8-23)20-11-15-12-21-22-17(15)14-3-5-16(19)6-4-14/h3-6,12,20H,7-11,13H2,1-2H3,(H,21,22)
• InChIKey: ABNSFBSWGBHLLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(morpholin-4-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methyl-1-(morpholin-4-yl)propan-2-yl]amine
• 别名: (1,1-dimethyl-2-morpholin-4-ylethyl){[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.503419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81287456
• LogD (pH = 7.4): 0.5168327
• Log P: 2.508852
• 摩尔折射率: 94.1246 cm^3
• 极化性: 37.31863 Å^3
• 极化表面积: 53.18 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.9
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 6