2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 642593
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: c1(cn(nc1)C)c1nc(N2CCN(Cc3cc(F)ccc3)CC2)ncc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C19H21FN6/c1-24-14-16(12-22-24)18-5-6-21-19(23-18)26-9-7-25(8-10-26)13-15-3-2-4-17(20)11-15/h2-6,11-12,14H,7-10,13H2,1H3
• InChIKey: BSEFGWJDOXETSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(1-methylpyrazol-4-yl)pyrimidine
• 别名: 2-[4-(3-fluorobenzyl)piperazin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5258083
• LogD (pH = 7.4): 2.8731077
• Log P: 3.0117958
• 摩尔折射率: 111.6436 cm^3
• 极化性: 38.44889 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.16
• LOG S: -2.6
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4