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

• ChemBase编号: 528836
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)CCCn1nnnc1
• Canonical SMILES: Cc1ccccc1C1N(CCCn2cnnn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N6/c1-16-7-2-3-8-17(16)22-21-19(18-9-4-5-10-20(18)24-21)11-14-27(22)12-6-13-28-15-23-25-26-28/h2-5,7-10,15,22,24H,6,11-14H2,1H3
• InChIKey: DBMKXDHCVAWYOY-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-1,2,3,4-tetrazole
• IUPAC传统名: 1-{3-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1,2,3,4-tetrazole
• 别名: 1-(2-methylphenyl)-2-[3-(1H-tetrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.49
• LOG S: -3.89
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.6536317
• LogD (pH = 7.4): 3.2295868
• Log P: 3.5121024
• 摩尔折射率: 124.6293 cm^3
• 极化性: 43.258068 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.271723
• 质子受体: 4
• 质子供体: 1