ethyl 4-{2-amino-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 861844
• 分子式: C13H15N5O3S
• 平均质量: 321.3549
• 单一同位素质量: 321.08956037
• SMILES: c1(c(n[nH]c1)C(=O)OCC)C1c2c(nc(s2)N)CNC(=O)C1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C13H15N5O3S/c1-2-21-12(20)10-7(4-16-18-10)6-3-9(19)15-5-8-11(6)22-13(14)17-8/h4,6H,2-3,5H2,1H3,(H2,14,17)(H,15,19)(H,16,18)
• InChIKey: PHCGCXQYSCTWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-amino-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{2-amino-6-oxo-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-(2-amino-6-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-c]azepin-8-yl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.023234
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20693919
• LogD (pH = 7.4): 0.22146665
• Log P: 0.22269396
• 摩尔折射率: 80.694 cm^3
• 极化性: 29.928522 Å^3
• 极化表面积: 122.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.39
• 极化表面积: 122.99 Å^2
• 可自由旋转的化学键: 4