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

• ChemBase编号: 679677
• 分子式: C24H26N4
• 平均质量: 370.49004
• 单一同位素质量: 370.21574685
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)CCCn1nccc1
• Canonical SMILES: Cc1ccccc1C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N4/c1-18-8-2-3-9-19(18)24-23-21(20-10-4-5-11-22(20)26-23)12-17-27(24)14-7-16-28-15-6-13-25-28/h2-6,8-11,13,15,24,26H,7,12,14,16-17H2,1H3
• InChIKey: GBUVNQBCXRVLFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.509199
• LogD (pH = 7.4): 4.170545
• Log P: 4.5604963
• 摩尔折射率: 126.0561 cm^3
• 极化性: 45.069706 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.71
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5