(2H-1,3-benzodioxol-4-ylmethyl)({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 482296
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1c2OCOc2ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1OCO2)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O2/c1-23(10-14-3-2-4-17-19(14)25-12-24-17)11-15-9-21-22-18(15)13-5-7-16(20)8-6-13/h2-9H,10-12H2,1H3,(H,21,22)
• InChIKey: MOONOOSVPAZLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl})methylamine
• 别名: (1,3-benzodioxol-4-ylmethyl){[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 11.5941925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3421202
• LogD (pH = 7.4): 2.9544814
• Log P: 3.2764616
• 摩尔折射率: 93.8977 cm^3
• 极化性: 36.82432 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.56
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5