5-methyl-1-[(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 506994
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1ccc(Cn3nnnc3C)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C21H20N6O/c1-14-23-24-25-27(14)12-15-6-8-16(9-7-15)21(28)26-11-10-18-17-4-2-3-5-19(17)22-20(18)13-26/h2-9,22H,10-13H2,1H3
• InChIKey: QVYQBIKSZVAOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-[(4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)methyl]-1,2,3,4-tetrazole
• 别名: 2-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.281366
• LogD (pH = 7.4): 2.2813668
• Log P: 2.2813668
• 摩尔折射率: 120.3459 cm^3
• 极化性: 40.923 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.72
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3