1-[(2-methylphenyl)methyl]-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 353610
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C22H21N5O/c1-15-6-2-3-7-16(15)12-27-14-21(24-25-27)22(28)26-11-10-18-17-8-4-5-9-19(17)23-20(18)13-26/h2-9,14,23H,10-13H2,1H3
• InChIKey: ZTWZVJBWVRJKGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.725092
• LogD (pH = 7.4): 3.725092
• Log P: 3.725092
• 摩尔折射率: 120.3582 cm^3
• 极化性: 41.815536 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.51
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3