4-[(4-fluorophenyl)methyl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 604438
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C19H19FN4O/c20-16-4-2-14(3-5-16)12-15-6-10-23(11-7-15)19(25)17-13-22-24-9-1-8-21-18(17)24/h1-5,8-9,13,15H,6-7,10-12H2
• InChIKey: ZBFSXSSMIOPECF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8094213
• LogD (pH = 7.4): 2.8094249
• Log P: 2.8094249
• 摩尔折射率: 104.2484 cm^3
• 极化性: 34.74423 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.36
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3