({1-[2-(2-fluorophenoxy)ethyl]-1H-indol-3-yl}methyl)(methyl)(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 318452
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(cn(c2c1cccc2)CCOc1c(F)cccc1)CN(Cc1[nH]ncc1)C
• Canonical SMILES: CN(Cc1cn(c2c1cccc2)CCOc1ccccc1F)Cc1[nH]ncc1
• InChI: InChI=1S/C22H23FN4O/c1-26(16-18-10-11-24-25-18)14-17-15-27(21-8-4-2-6-19(17)21)12-13-28-22-9-5-3-7-20(22)23/h2-11,15H,12-14,16H2,1H3,(H,24,25)
• InChIKey: OHGFXRKBCSWVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenoxy)ethyl]-1H-indol-3-yl}methyl)(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: ({1-[2-(2-fluorophenoxy)ethyl]indol-3-yl}methyl)(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: ({1-[2-(2-fluorophenoxy)ethyl]-1H-indol-3-yl}methyl)methyl(1H-pyrazol-5-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.998339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6841271
• LogD (pH = 7.4): 3.4175773
• Log P: 3.9724903
• 摩尔折射率: 109.53 cm^3
• 极化性: 42.5068 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.49
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 8