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

• ChemBase编号: 722040
• 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)CCc3c(c(n[nH]3)C)C)cccc1)c(cs2)C
• Canonical SMILES: O=C(Nc1ccccc1c1nn2c(C)csc2nc1=O)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C20H20N6O2S/c1-11-10-29-20-22-19(28)18(25-26(11)20)14-6-4-5-7-16(14)21-17(27)9-8-15-12(2)13(3)23-24-15/h4-7,10H,8-9H2,1-3H3,(H,21,27)(H,23,24)
• InChIKey: IZWGGCXQLDDVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)propanamide
• IUPAC传统名: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)propanamide
• 别名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.888744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5129867
• LogD (pH = 7.4): 2.514253
• Log P: 2.5142703
• 摩尔折射率: 115.7802 cm^3
• 极化性: 42.091606 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: 1.32
• LOG S: -3.31
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5