({1-[(2-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl}methyl)({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})amine

• ChemBase编号: 761609
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: n1(c(c(c2c1cccc2)CNCc1n[nH]c(c1)COC)C)Cc1c(F)cccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNCc1c(C)n(c2c1cccc2)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN4O/c1-16-21(13-25-12-18-11-19(15-29-2)27-26-18)20-8-4-6-10-23(20)28(16)14-17-7-3-5-9-22(17)24/h3-11,25H,12-15H2,1-2H3,(H,26,27)
• InChIKey: QIZKLOSZLMJZNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]-2-methyl-1H-indol-3-yl}methyl)({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl}methyl)({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl})amine
• 别名: 1-[1-(2-fluorobenzyl)-2-methyl-1H-indol-3-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.784089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4411994
• LogD (pH = 7.4): 3.170678
• Log P: 3.826676
• 摩尔折射率: 114.4903 cm^3
• 极化性: 44.282223 Å^3
• 极化表面积: 54.87 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: 2
• Log P: 3.36
• LOG S: -3.92
• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 8