3-methyl-5-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propyl)-4H-1,2,4-triazole

• ChemBase编号: 592136
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)CCCc1nnc([nH]1)C
• Canonical SMILES: Cc1nnc([nH]1)CCCN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H21N5/c1-12-18-17(21-20-12)7-4-9-22-10-8-14-13-5-2-3-6-15(13)19-16(14)11-22/h2-3,5-6,19H,4,7-11H2,1H3,(H,18,20,21)
• InChIKey: IJKYCOSJJKRZJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.52928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3303433
• LogD (pH = 7.4): 1.140072
• Log P: 1.3407508
• 摩尔折射率: 89.88 cm^3
• 极化性: 34.533833 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.66
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4