N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 657015
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC(N1CCCC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C21H24FN5O/c1-14-11-20-24-18(12-15(2)27(20)25-14)21(28)23-13-19(26-9-3-4-10-26)16-5-7-17(22)8-6-16/h5-8,11-12,19H,3-4,9-10,13H2,1-2H3,(H,23,28)
• InChIKey: MGZHKTVTWSSTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.153309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7961214
• LogD (pH = 7.4): 2.4368682
• Log P: 2.795455
• 摩尔折射率: 117.1772 cm^3
• 极化性: 39.86061 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.67
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5