5-(1,4-dioxane-2-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 526055
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1OCCOC1)CCCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O)C1COCCO1
• InChI: InChI=1S/C21H25N3O5/c25-20(18-14-28-11-12-29-18)23-10-8-17-16(13-23)19(21(26)27)22-24(17)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,18H,4,7-14H2,(H,26,27)
• InChIKey: UZJCZIHCEIZNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,4-dioxane-2-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(1,4-dioxane-2-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(1,4-dioxan-2-ylcarbonyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72016585
• LogD (pH = 7.4): -1.8356556
• Log P: 1.6210556
• 摩尔折射率: 117.1988 cm^3
• 极化性: 40.369083 Å^3
• 极化表面积: 93.89 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: 1
• Log P: 1.44
• LOG S: -3.34
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6