3-chloro-6-methyl-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 593239
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c12n(nc(c1Cl)C(=O)NCCc1c(OC(C)C)cccc1)cc(cn2)C
• Canonical SMILES: CC(Oc1ccccc1CCNC(=O)c1nn2c(c1Cl)ncc(c2)C)C
• InChI: InChI=1S/C19H21ClN4O2/c1-12(2)26-15-7-5-4-6-14(15)8-9-21-19(25)17-16(20)18-22-10-13(3)11-24(18)23-17/h4-7,10-12H,8-9H2,1-3H3,(H,21,25)
• InChIKey: WRSBFZZAXYBEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-[2-(2-isopropoxyphenyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-[2-(2-isopropoxyphenyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.188524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8594506
• LogD (pH = 7.4): 3.8593888
• Log P: 3.8594513
• 摩尔折射率: 112.2209 cm^3
• 极化性: 38.42508 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.67
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6