1-[(3-fluorophenyl)methyl]-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 596966
• 分子式: C19H21FN4S
• 平均质量: 356.4602432
• 单一同位素质量: 356.14709591
• SMILES: c1(sc(cc1)CN1CCN(Cc2cc(F)ccc2)CC1)c1n[nH]cc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H21FN4S/c20-16-3-1-2-15(12-16)13-23-8-10-24(11-9-23)14-17-4-5-19(25-17)18-6-7-21-22-18/h1-7,12H,8-11,13-14H2,(H,21,22)
• InChIKey: MITSPLRKONAKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(3-fluorobenzyl)-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5093021
• LogD (pH = 7.4): 3.2587616
• Log P: 3.8757844
• 摩尔折射率: 100.6054 cm^3
• 极化性: 39.366154 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.79
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5