5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 393816
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C15H15N5OS2/c1-8-2-3-12(22-8)10-6-11(19-18-10)14(21)20-5-4-9-13(7-20)23-15(16)17-9/h2-3,6H,4-5,7H2,1H3,(H2,16,17)(H,18,19)
• InChIKey: CWPWGDQBMQWEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 8.9589815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3664289
• LogD (pH = 7.4): 2.3803816
• Log P: 2.392249
• 摩尔折射率: 91.7157 cm^3
• 极化性: 34.68778 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.21
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2