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

• ChemBase编号: 649160
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1(c(cc2c1cccc2)C)CCN(Cc1c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C25H30N4O3/c1-17-12-18-8-6-7-9-21(18)29(17)11-10-28(2)16-20-15-26-27-24(20)19-13-22(30-3)25(32-5)23(14-19)31-4/h6-9,12-15H,10-11,16H2,1-5H3,(H,26,27)
• InChIKey: VREZPOHMZVUIME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9752607
• LogD (pH = 7.4): 2.626454
• Log P: 4.1026087
• 摩尔折射率: 127.6638 cm^3
• 极化性: 51.05183 Å^3
• 极化表面积: 64.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.12
• 极化表面积: 64.54 Å^2
• 可自由旋转的化学键: 6