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

• ChemBase编号: 413285
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(c(c(cn1)C(NCc1[nH]c2c(c1C)cc(cc2)OC)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1[nH]c2c(c1C)cc(cc2)OC)C
• InChI: InChI=1S/C24H28N4O2/c1-15-21-12-20(30-5)10-11-23(21)27-24(15)14-25-16(2)22-13-26-28(17(22)3)18-6-8-19(29-4)9-7-18/h6-13,16,25,27H,14H2,1-5H3
• InChIKey: UOOFXICDCNNTET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.047232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4608657
• LogD (pH = 7.4): 3.166702
• Log P: 4.174865
• 摩尔折射率: 120.7804 cm^3
• 极化性: 47.85698 Å^3
• 极化表面积: 64.1 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: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -5.29
• 极化表面积: 64.1 Å^2
• 可自由旋转的化学键: 5