5-[2-(3-chlorophenoxy)propanoyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 433275
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(Oc1cc(Cl)ccc1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C(Oc1cccc(c1)Cl)C)C(=O)O
• InChI: InChI=1S/C18H20ClN3O4/c1-3-22-15-7-8-21(10-14(15)16(20-22)18(24)25)17(23)11(2)26-13-6-4-5-12(19)9-13/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,24,25)
• InChIKey: UAHZNWLVBAMPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-chlorophenoxy)propanoyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(3-chlorophenoxy)propanoyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[2-(3-chlorophenoxy)propanoyl]-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.049336944
• LogD (pH = 7.4): -1.0661691
• Log P: 2.390539
• 摩尔折射率: 107.9664 cm^3
• 极化性: 36.842094 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.77
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5