1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 766730
• 分子式: C19H22FN5S
• 平均质量: 371.4748832
• 单一同位素质量: 371.15799495
• SMILES: n1(ncc(c1)CN1CCN(Cc2nc(sc2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H22FN5S/c1-15-22-18(14-26-15)13-24-7-5-23(6-8-24)11-16-10-21-25(12-16)19-4-2-3-17(20)9-19/h2-4,9-10,12,14H,5-8,11,13H2,1H3
• InChIKey: NJBMVYDPXMQFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0082471
• LogD (pH = 7.4): 2.4138477
• Log P: 2.5780852
• 摩尔折射率: 102.9684 cm^3
• 极化性: 39.55591 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5