3-chloro-6-[2-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 754078
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c12n(nc(c1Cl)C(=O)O)cc(cn2)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: OC(=O)c1nn2c(c1Cl)ncc(c2)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C18H17ClN4O3/c19-15-16(18(24)25)21-23-11-13(9-20-17(15)23)14-4-2-1-3-12(14)10-22-5-7-26-8-6-22/h1-4,9,11H,5-8,10H2,(H,24,25)
• InChIKey: CZIBNHDCBPRQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[2-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[2-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 3-chloro-6-[2-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.980486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.052541573
• LogD (pH = 7.4): -0.40023637
• Log P: -0.048803393
• 摩尔折射率: 108.216 cm^3
• 极化性: 38.318233 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.24
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4