1-{3-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole

• ChemBase编号: 564971
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(c(OC)ccc1)OC)CCCn1nccc1
• Canonical SMILES: COc1c(OC)cccc1C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H28N4O2/c1-30-22-11-5-9-20(25(22)31-2)24-23-19(18-8-3-4-10-21(18)27-23)12-17-28(24)14-7-16-29-15-6-13-26-29/h3-6,8-11,13,15,24,27H,7,12,14,16-17H2,1-2H3
• InChIKey: IEMIVPZAFVXEHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.269863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6419353
• LogD (pH = 7.4): 3.6738017
• Log P: 3.7317326
• 摩尔折射率: 133.9413 cm^3
• 极化性: 48.27174 Å^3
• 极化表面积: 55.31 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: 1
• Log P: 3.73
• LOG S: -5.09
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 5