4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole

• ChemBase编号: 478067
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c12c(c3c([nH]1)cccc3)CCN(Cc1c(c3cc(c(c(c3)OC)OC)OC)n[nH]c1)C2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N4O3/c1-29-21-10-15(11-22(30-2)24(21)31-3)23-16(12-25-27-23)13-28-9-8-18-17-6-4-5-7-19(17)26-20(18)14-28/h4-7,10-12,26H,8-9,13-14H2,1-3H3,(H,25,27)
• InChIKey: AENFZXLRMPEPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• IUPAC传统名: 4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• 别名: 2-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.439394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4962416
• LogD (pH = 7.4): 3.5072763
• Log P: 3.5620131
• 摩尔折射率: 121.3281 cm^3
• 极化性: 48.54905 Å^3
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.6
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 3