3-[(4-methylpiperazin-1-yl)sulfonyl]-5-{pyrazolo[1,5-a]pyridin-7-yl}benzoic acid

• ChemBase编号: 669103
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: S(=O)(=O)(c1cc(c2n3c(ccn3)ccc2)cc(C(=O)O)c1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1cccc2n1ncc2)C(=O)O
• InChI: InChI=1S/C19H20N4O4S/c1-21-7-9-22(10-8-21)28(26,27)17-12-14(11-15(13-17)19(24)25)18-4-2-3-16-5-6-20-23(16)18/h2-6,11-13H,7-10H2,1H3,(H,24,25)
• InChIKey: ZNLJYTNKRVACNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-{pyrazolo[1,5-a]pyridin-7-yl}benzoic acid
• IUPAC传统名: 3-(4-methylpiperazin-1-ylsulfonyl)-5-{pyrazolo[1,5-a]pyridin-7-yl}benzoic acid
• 别名: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid

理论计算性质

JChem

• Acid pKa: 3.5473409
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7009965
• LogD (pH = 7.4): -1.6565799
• Log P: -0.63716894
• 摩尔折射率: 116.2492 cm^3
• 极化性: 42.49509 Å^3
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.66
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 3