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

• ChemBase编号: 717356
• 分子式: C18H25FN4
• 平均质量: 316.4163032
• 单一同位素质量: 316.20632504
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CC1CN(CC1)C)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1)F)CC1CCN(C1)C
• InChI: InChI=1S/C18H25FN4/c1-3-23(12-14-8-9-22(2)11-14)13-16-10-20-21-18(16)15-4-6-17(19)7-5-15/h4-7,10,14H,3,8-9,11-13H2,1-2H3,(H,20,21)
• InChIKey: ULHOHTIILQWIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})[(1-methylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: ethyl({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})[(1-methylpyrrolidin-3-yl)methyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.501404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6862395
• LogD (pH = 7.4): -0.1410421
• Log P: 2.835807
• 摩尔折射率: 93.5866 cm^3
• 极化性: 36.640083 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.67
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6