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

• ChemBase编号: 529505
• 分子式: C20H19ClFN5
• 平均质量: 383.8497632
• 单一同位素质量: 383.13130153
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1[nH]c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C20H19ClFN5/c1-26(12-19-23-17-8-7-14(21)9-18(17)24-19)10-13-11-27(2)25-20(13)15-5-3-4-6-16(15)22/h3-9,11H,10,12H2,1-2H3,(H,23,24)
• InChIKey: VPAIVDFQBXXFCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5989892
• LogD (pH = 7.4): 4.0283628
• Log P: 4.2062225
• 摩尔折射率: 116.1396 cm^3
• 极化性: 42.327408 Å^3
• 极化表面积: 49.74 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: 4.06
• LOG S: -4.93
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5