1-[(3-fluorophenyl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine

• ChemBase编号: 459257
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)c2n(nc1)CCCC2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C19H23FN4O/c20-16-5-3-4-15(12-16)14-22-8-10-23(11-9-22)19(25)17-13-21-24-7-2-1-6-18(17)24/h3-5,12-13H,1-2,6-11,14H2
• InChIKey: DOBWFQRGQVJQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• 别名: 3-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4080378
• LogD (pH = 7.4): 2.0851803
• Log P: 2.1065125
• 摩尔折射率: 107.2554 cm^3
• 极化性: 35.72218 Å^3
• 极化表面积: 41.37 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: 1.37
• LOG S: -2.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3