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

• ChemBase编号: 584160
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(c(cc2c1cccc2)C)CCN(Cc1c(c2c(cc(cc2)OC)OC)n[nH]c1)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C24H28N4O2/c1-17-13-18-7-5-6-8-22(18)28(17)12-11-27(2)16-19-15-25-26-24(19)21-10-9-20(29-3)14-23(21)30-4/h5-10,13-15H,11-12,16H2,1-4H3,(H,25,26)
• InChIKey: OUGAGNSVLBXGHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1355387
• LogD (pH = 7.4): 2.7884228
• Log P: 4.26028
• 摩尔折射率: 121.2006 cm^3
• 极化性: 48.567604 Å^3
• 极化表面积: 55.31 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: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.21
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 6