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

• ChemBase编号: 441064
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN(Cc1n[nH]cc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C16H20N4O/c1-11-14-8-13(21-3)4-5-15(14)18-16(11)10-20(2)9-12-6-7-17-19-12/h4-8,18H,9-10H2,1-3H3,(H,17,19)
• InChIKey: PCLWXLKAYVQYPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.190341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.90057755
• LogD (pH = 7.4): 2.2568882
• Log P: 2.3992848
• 摩尔折射率: 84.8469 cm^3
• 极化性: 33.282623 Å^3

Provided by Chembridge

• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.19