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

• ChemBase编号: 451385
• 分子式: C24H20N6O3
• 平均质量: 440.454
• 单一同位素质量: 440.15968853
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2noc(c2)COc2ccc(n3ncnc3)cc2)C1
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C24H20N6O3/c31-24(29-10-9-22-20(12-29)19-3-1-2-4-21(19)27-22)23-11-18(33-28-23)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: FMCZUOIAENAXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-{1H,2H,3H,4H,5H-pyrido[4,3-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,5H-pyrido[4,3-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]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.514096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4620612
• LogD (pH = 7.4): 2.462158
• Log P: 2.4621592
• 摩尔折射率: 123.4855 cm^3
• 极化性: 47.037205 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: -6.12
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 5