3-chloro-N-[3-(4-fluorophenyl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 591818
• 分子式: C17H16ClFN4O
• 平均质量: 346.7865432
• 单一同位素质量: 346.09966705
• SMILES: c12n(nc(c1Cl)C(=O)NCCCc1ccc(F)cc1)cc(cn2)C
• Canonical SMILES: Fc1ccc(cc1)CCCNC(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C17H16ClFN4O/c1-11-9-21-16-14(18)15(22-23(16)10-11)17(24)20-8-2-3-12-4-6-13(19)7-5-12/h4-7,9-10H,2-3,8H2,1H3,(H,20,24)
• InChIKey: ZHWKSDMVMHKDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[3-(4-fluorophenyl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-[3-(4-fluorophenyl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-[3-(4-fluorophenyl)propyl]-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.192386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8310094
• LogD (pH = 7.4): 3.8309484
• Log P: 3.8310103
• 摩尔折射率: 101.4077 cm^3
• 极化性: 33.77109 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.36
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5