1-(6-chloropyridazin-3-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 481046
• 分子式: C19H20ClFN6
• 平均质量: 386.8537032
• 单一同位素质量: 386.14220057
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C19H20ClFN6/c20-17-5-6-18(25-24-17)27-9-7-16(8-10-27)22-11-14-12-23-26-19(14)13-1-3-15(21)4-2-13/h1-6,12,16,22H,7-11H2,(H,23,26)
• InChIKey: JXVJGRNGUWYEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloropyridazin-3-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(6-chloropyridazin-3-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• 别名: 1-(6-chloropyridazin-3-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.503518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03700416
• LogD (pH = 7.4): 0.97182196
• Log P: 3.1507196
• 摩尔折射率: 107.8096 cm^3
• 极化性: 40.46798 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.5
• LOG S: -3.15
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5