[(6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazin-2-yl)methyl]dimethylamine

• ChemBase编号: 485843
• 分子式: C21H25FN6
• 平均质量: 380.4618032
• 单一同位素质量: 380.21247305
• SMILES: c1(c([nH]nc1)C1CCN(c2nc(CN(C)C)cnc2)CC1)c1cc(F)ccc1
• Canonical SMILES: CN(Cc1cncc(n1)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F)C
• InChI: InChI=1S/C21H25FN6/c1-27(2)14-18-11-23-13-20(25-18)28-8-6-15(7-9-28)21-19(12-24-26-21)16-4-3-5-17(22)10-16/h3-5,10-13,15H,6-9,14H2,1-2H3,(H,24,26)
• InChIKey: TVJJSLWRNMAECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazin-2-yl)methyl]dimethylamine
• IUPAC传统名: [(6-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrazin-2-yl)methyl]dimethylamine
• 别名: 1-(6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazin-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 14.348423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0266784
• LogD (pH = 7.4): 2.3435104
• Log P: 2.470619
• 摩尔折射率: 110.2869 cm^3
• 极化性: 42.122623 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.8
• LOG S: -3.36
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5