4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)pyrimidine

• ChemBase编号: 789464
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: C1CN(Cc2ccc(o2)c2n[nH]cc2)CC(C1)c1ccncn1
• InChI: InChI=1S/C17H19N5O/c1-2-13(15-5-7-18-12-19-15)10-22(9-1)11-14-3-4-17(23-14)16-6-8-20-21-16/h3-8,12-13H,1-2,9-11H2,(H,20,21)
• InChIKey: SKRTVJCQTJYWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-yl)pyrimidine
• 别名: 4-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-3-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.20729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0517995
• LogD (pH = 7.4): 0.6897273
• Log P: 1.8656194
• 摩尔折射率: 88.2187 cm^3
• 极化性: 34.535137 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.32
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4