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

• ChemBase编号: 328173
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(c(c2c1cccc2)CNCc1n[nH]c(c1)COC)C)CC(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNCc1c2ccccc2n(c1C)CC(C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)12-24-15(3)19(18-7-5-6-8-20(18)24)11-21-10-16-9-17(13-25-4)23-22-16/h5-9,14,21H,10-13H2,1-4H3,(H,22,23)
• InChIKey: YZTFFGVVWGYMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.78409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8162715
• LogD (pH = 7.4): 2.5459402
• Log P: 3.203804
• 摩尔折射率: 103.4055 cm^3
• 极化性: 40.5937 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: 2.91
• LOG S: -3.16
• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 8