N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-1H-indole-6-carboxamide

• ChemBase编号: 436846
• 分子式: C21H15N5O2S
• 平均质量: 401.4411
• 单一同位素质量: 401.09464575
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)c3cc4[nH]ccc4cc3)cccc1)c(cs2)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)Nc1ccccc1c1nn2c(C)csc2nc1=O
• InChI: InChI=1S/C21H15N5O2S/c1-12-11-29-21-24-20(28)18(25-26(12)21)15-4-2-3-5-16(15)23-19(27)14-7-6-13-8-9-22-17(13)10-14/h2-11,22H,1H3,(H,23,27)
• InChIKey: QGPCTBSWWDBFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-1H-indole-6-carboxamide
• IUPAC传统名: N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-1H-indole-6-carboxamide
• 别名: N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.214501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.475229
• LogD (pH = 7.4): 3.4752285
• Log P: 3.475229
• 摩尔折射率: 114.8627 cm^3
• 极化性: 43.230797 Å^3
• 极化表面积: 89.92 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: 2
• Log P: 1.9
• LOG S: -3.75
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3