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

• ChemBase编号: 528034
• 分子式: C26H24FN5O
• 平均质量: 441.5000632
• 单一同位素质量: 441.19648863
• SMILES: n1(nc(c(c1)CN(Cc1nc2c([nH]1)cccc2)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(Cc1nc2c([nH]1)cccc2)C)c1ccccc1F
• InChI: InChI=1S/C26H24FN5O/c1-31(17-25-28-22-8-4-5-9-23(22)29-25)15-19-16-32(24-10-6-3-7-21(24)27)30-26(19)18-11-13-20(33-2)14-12-18/h3-14,16H,15,17H2,1-2H3,(H,28,29)
• InChIKey: WGKBGKXPIJWYLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5329745
• LogD (pH = 7.4): 4.9369025
• Log P: 5.102465
• 摩尔折射率: 127.2563 cm^3
• 极化性: 51.54236 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.33
• LOG S: -5.8
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6