2-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3,5-dimethoxybenzoic acid

• ChemBase编号: 707672
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1c(C(=O)O)cc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCc2c(C1)c(CC)n[nH]2
• InChI: InChI=1S/C18H23N3O4/c1-4-15-14-10-21(6-5-16(14)20-19-15)9-13-12(18(22)23)7-11(24-2)8-17(13)25-3/h7-8H,4-6,9-10H2,1-3H3,(H,19,20)(H,22,23)
• InChIKey: HWTKRSDRDIYMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-3,5-dimethoxybenzoic acid
• 别名: 2-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.9341404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.85907394
• LogD (pH = 7.4): -1.1809212
• Log P: -0.85609215
• 摩尔折射率: 95.5992 cm^3
• 极化性: 35.80102 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.77
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6