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

• ChemBase编号: 386148
• 分子式: C19H25FN4S
• 平均质量: 360.4920032
• 单一同位素质量: 360.17839604
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H25FN4S/c20-17-3-1-2-15(12-17)19-16(13-21-22-19)14-23-6-8-24(9-7-23)18-4-10-25-11-5-18/h1-3,12-13,18H,4-11,14H2,(H,21,22)
• InChIKey: FMKJTHRTNOCKKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11238288
• LogD (pH = 7.4): 1.4771962
• Log P: 3.094384
• 摩尔折射率: 103.7719 cm^3
• 极化性: 40.8101 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.56
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4