N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 495082
• 分子式: C20H20N6O2S
• 平均质量: 408.4768
• 单一同位素质量: 408.13684491
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)c3[nH]nc(c3)CC(C)C)cccc1)c(cs2)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)Nc1ccccc1c1nn2c(C)csc2nc1=O)C
• InChI: InChI=1S/C20H20N6O2S/c1-11(2)8-13-9-16(24-23-13)18(27)21-15-7-5-4-6-14(15)17-19(28)22-20-26(25-17)12(3)10-29-20/h4-7,9-11H,8H2,1-3H3,(H,21,27)(H,23,24)
• InChIKey: PQSKZOSTDIDHLZ-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)-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.471782
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1640294
• LogD (pH = 7.4): 3.1605692
• Log P: 3.164146
• 摩尔折射率: 115.7091 cm^3
• 极化性: 42.15366 Å^3
• 极化表面积: 102.81 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: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.71
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5