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

• ChemBase编号: 603882
• 分子式: C16H14FN5OS
• 平均质量: 343.3786632
• 单一同位素质量: 343.09030931
• SMILES: c1(C(=O)N2Cc3c(nc(s3)N)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C16H14FN5OS/c17-10-3-1-2-9(6-10)14-11(7-19-21-14)15(23)22-5-4-12-13(8-22)24-16(18)20-12/h1-3,6-7H,4-5,8H2,(H2,18,20)(H,19,21)
• InChIKey: KLTWNTINDZUJIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-{[3-(3-fluorophenyl)-1H-pyrazol-4-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: 10.521996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1662455
• LogD (pH = 7.4): 2.191282
• Log P: 2.1919413
• 摩尔折射率: 90.1084 cm^3
• 极化性: 33.924294 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: 0.63
• LOG S: -2.24
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2