{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 864782
• 分子式: C23H24F2N4O
• 平均质量: 410.4596664
• 单一同位素质量: 410.19181785
• SMILES: n1(c(c(cn1)C(NCc1[nH]c2c(c1C)cc(cc2)OC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C23H24F2N4O/c1-13-18-10-17(30-4)6-7-21(18)28-22(13)12-26-14(2)19-11-27-29(15(19)3)23-8-5-16(24)9-20(23)25/h5-11,14,26,28H,12H2,1-4H3
• InChIKey: NHJFCXYKBBBNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 17.047232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9052539
• LogD (pH = 7.4): 3.6114507
• Log P: 4.61794
• 摩尔折射率: 114.75 cm^3
• 极化性: 44.591278 Å^3
• 极化表面积: 54.87 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: 4
• 质子供体: 2
• Log P: 4.26
• LOG S: -6.03
• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 5