1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 819798
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H27FN4/c1-3-7-24-16(2)18(13-21-24)15-23-10-8-22(9-11-23)14-17-5-4-6-19(20)12-17/h4-6,12-13H,3,7-11,14-15H2,1-2H3
• InChIKey: BBGUDIBUXHPKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(3-fluorobenzyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0117248
• LogD (pH = 7.4): 2.699126
• Log P: 3.135689
• 摩尔折射率: 108.8055 cm^3
• 极化性: 36.95293 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6