N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 379781
• 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)NC1CCN(Cc2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN5O/c1-14-11-20-24-19(12-15(2)27(20)25-14)21(28)23-17-7-9-26(10-8-17)13-16-5-3-4-6-18(16)22/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,23,28)
• InChIKey: MJRBJPLGAWQSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[1-(2-fluorobenzyl)piperidin-4-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.275905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2628527
• LogD (pH = 7.4): 1.9331735
• Log P: 2.338052
• 摩尔折射率: 117.398 cm^3
• 极化性: 39.861107 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.6
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4