4-[5-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 652135
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: n1c(noc1CN1Cc2c(nc(s2)N)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H15N5O3S/c17-16-18-11-5-6-21(7-12(11)25-16)8-13-19-14(20-24-13)9-1-3-10(4-2-9)15(22)23/h1-4H,5-8H2,(H2,17,18)(H,22,23)
• InChIKey: KICLJLJPDFXEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-({2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-{5-[(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.785333
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.20540816
• LogD (pH = 7.4): -0.9502428
• Log P: -0.18889391
• 摩尔折射率: 103.7217 cm^3
• 极化性: 34.71104 Å^3
• 极化表面积: 118.37 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: 7
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 4