1-{4-[(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1H-1,2,4-triazole

• ChemBase编号: 712247
• 分子式: C24H20N6O3
• 平均质量: 440.454
• 单一同位素质量: 440.15968853
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C24H20N6O3/c31-24(29-10-9-20-19-3-1-2-4-21(19)27-23(20)12-29)22-11-18(33-28-22)13-32-17-7-5-16(6-8-17)30-15-25-14-26-30/h1-8,11,14-15,27H,9-10,12-13H2
• InChIKey: DQFXVTYCJOBPEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{4-[(3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}-1,2,4-triazole
• 别名: 2-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6907628
• LogD (pH = 7.4): 2.6908593
• Log P: 2.6908605
• 摩尔折射率: 123.3751 cm^3
• 极化性: 47.03723 Å^3
• 极化表面积: 102.07 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: 7
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.1
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 5