N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 607291
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(Cc1cnccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1cc2n(n1)cccn2)Cc1cccnc1
• InChI: InChI=1S/C21H18FN5O/c22-18-6-4-16(5-7-18)8-12-26(15-17-3-1-9-23-14-17)21(28)19-13-20-24-10-2-11-27(20)25-19/h1-7,9-11,13-14H,8,12,15H2
• InChIKey: CYMZTXSXBIAKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.57
• 极化表面积: 63.39 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.927189
• LogD (pH = 7.4): 2.998443
• Log P: 2.9994524
• 摩尔折射率: 114.3131 cm^3
• 极化性: 38.707897 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6