3,5-dimethoxy-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzoic acid

• ChemBase编号: 545329
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H19N3O4/c1-22-11-5-12(16(20)21)13(15(6-11)23-2)9-19-4-3-14-10(8-19)7-17-18-14/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)(H,20,21)
• InChIKey: VGXJHPRVVQLPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzoic acid
• 别名: 3,5-dimethoxy-2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.8162663
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3292707
• LogD (pH = 7.4): -1.7902056
• Log P: -1.3202928
• 摩尔折射率: 85.8151 cm^3
• 极化性: 32.210857 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.71
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5