[(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 516160
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN(CCCn1nccc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(CCCn1cccn1)C
• InChI: InChI=1S/C18H24N4O/c1-14-16-12-15(23-3)6-7-17(16)20-18(14)13-21(2)9-5-11-22-10-4-8-19-22/h4,6-8,10,12,20H,5,9,11,13H2,1-3H3
• InChIKey: SIVFXGKLVOBOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[3-(pyrazol-1-yl)propyl]amine
• 别名: N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 17.042994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69571537
• LogD (pH = 7.4): 0.81496245
• Log P: 2.5786965
• 摩尔折射率: 104.9269 cm^3
• 极化性: 36.89423 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.82
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 7