{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine

• ChemBase编号: 782114
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1cc2c(c(c1)OC)OCO2)C
• Canonical SMILES: COc1cc(CN(Cc2cn[nH]c2c2ccc(cc2)F)C)cc2c1OCO2
• InChI: InChI=1S/C20H20FN3O3/c1-24(10-13-7-17(25-2)20-18(8-13)26-12-27-20)11-15-9-22-23-19(15)14-3-5-16(21)6-4-14/h3-9H,10-12H2,1-2H3,(H,22,23)
• InChIKey: UJCLIVNUZPGCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• 别名: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.594233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8370331
• LogD (pH = 7.4): 2.5689297
• Log P: 3.1187904
• 摩尔折射率: 100.3609 cm^3
• 极化性: 39.3471 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.78
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6